Physica B 696 (2025) 416645

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Physica B: Condensed Matter

journal homepage: www.elsevier.com/locate/physb

First-principal analysis and design of TaPO5-based waveguides for

photonic circuitry
Noor Afsary a,b,* , Md Nasir Uddin b,c , A. K. M Naim Ishtiaq b,c , Md Koushik Alam a,b,
Md Ashraf Ali c , Karimul Hoque b, Md Omar Faruk Rasel a,b
a
Photonics Lab, Khulna University, Khulna, 9208, Bangladesh
b
Physics Discipline, Khulna University, Khulna, 9208, Bangladesh
c
Advanced Computational Materials Research Laboratory (ACMRL), Chittagong University of Engineering and Technology (CUET), Chattogram, 4349, Bangladesh

A R T I C L E I N F O A B S T R A C T

Keywords: With the rapid development of telecommunication systems, supercomputers, and large data centers, there is a
Semiconductor material platform growing need for advanced photonic materials to overcome the limitations of traditional photonic circuitry. This
Photonic semiconductor material paper introduces monoclinic TaPO5, an indirect-bandgap semiconductor material, as a compact platform for
First principles analysis
photonic integrated circuits. TaPO5, with a bandgap of 2.148 eV, is analyzed for its structural, vibrational,
MMI splitter
thermodynamic, and optical properties using pseudo-potential plane waves within the density functional theory
Photonic integrated circuits
DFT calculation (DFT) framework. Our analysis reveals that TaPO5’s thermodynamic properties, such as entropy, internal energy,
and heat capacity, increase with temperature, while Helmholtz’s free energy decreases. The materials demon­
strate favorable optical characteristics, including a refractive index (n) of 2.11, an extinction coefficient (k) of
1.2 × 10⁻⁵, and a dielectric function with a real part of 4.45 and an imaginary part of 5.1 × 10⁻⁵ at a wavelength
of 1.55 μm. TaPO5 exhibits promising performance metrics for photonic applications. Specifically, a proposed 1
× 2 multimode interference (MMI) splitter demonstrates 0.03 dB excess loss, a compact footprint of 4 × 18 μm2,
and a 50:50 splitting ratio at 1.55 μm. These findings indicate that TaPO5 is a viable material for next-generation
photonic integrated circuits, offering theoretical and practical advantages for various applications in photonic
technology.

1. Introduction 6], Silicon Nitride [7,8], Tantalum Pentoxide [3,9,10], and Aluminum
Gallium Arsenide [11,12]; glassy materials such as Fluoride, Alumino­
The rapid development of telecommunication systems, supercom­ silicates, Phosphate, and Chalcogenide glasses [13,14]; innovative ma­
puters, and large data centers has outpaced the capabilities of traditional terials like Vanadium Dioxide, Transition Metal Dichalcogenides,
electronic devices which struggle to meet the growing demands for Hexagonal Boron Nitride, and Black Phosphorus [15,16]; Lithium
processing speeds and bandwidths [1]. On-chip optical interconnects Niobate [17]; and Polymers [18]. These materials are chosen for their
offer a robust solution to these challenges due to their high speed, large unique properties, which enhance the performance and integration of
capacity, low power consumption, and seamless integration with elec­ photonic devices in various applications.
tronic components [2]. These systems increasingly rely on single-die Among semiconductors, silicon photonics has attracted significant
integration of optical devices at the wafer level, which helps reduce attention due to its compatibility with mature CMOS technology,
energy consumption and costs while maintaining the performance enabling cost-effective manufacturing at small structure sizes. Silicon-
required for high-volume production [3]. Optimizing these systems is on-insulator-based devices are desirable for industrial applications
critical to minimizing coupling losses at the interfaces between different because of their stable electrical properties, high performance, and
optical components. Designing passive and active optical element arrays affordability. However, the indirect band gap of silicon (Eg ≈ 1.1 eV),
can ensure compatibility with low-cost, high-performance systems [4]. with high optical absorption at communication wavelengths, and the
Researchers have explored and adopted various materials-based plat­ absence of second-order non_linear optical effects due to the centro­
forms for integrated photonics, including semiconductors like Silicon [5, symmetric lattice design of silicon pose significant challenges [6,19].

* Corresponding author. Photonics Lab, Khulna University, Khulna, 9208, Bangladesh.

E-mail address: noorafsary@gmail.com (N. Afsary).

https://doi.org/10.1016/j.physb.2024.416645
Received 1 September 2024; Received in revised form 14 October 2024; Accepted 19 October 2024
Available online 20 October 2024
0921-4526/© 2024 Elsevier B.V. All rights are reserved, including those for text and data mining, AI training, and similar technologies.
N. Afsary et al. Physica B: Condensed Matter 696 (2025) 416645

Additionally, despite silicon’s notable third-order electronic properties, atomic coordinates aligning closely with those described in the syn­
the presence of two-photon absorption and high free-carrier absorption thesized material outlined in Ref. [22]. Our investigation encompasses
limits the development of silicon photonics. Researchers have investi­ the evaluation of various thermodynamic properties, including Helm­
gated alternative materials that can be integrated with silicon substrates holtz free energy (F), internal energy (E), entropy (S), and heat capacity
to overcome these limitations. Silicon Nitride (SiN) has emerged as the (Cv), utilizing the quasi-harmonic approximation. We used these find­
preferred material for integrated circuits and end devices due to its ings to design a straight waveguide and a 1 × 2 multimode interference
broad transparency window, extending from the visible to the (MMI) splitter within the Rsoft CAD beam propagation method (BPM)
mid-infrared range. This characteristic has driven advancements in SiN environment. The straight waveguide and the splitter exhibit excep­
processes, reducing dissipation in waveguide structures [7,8]. However, tional efficiency, surpassing 99 %, across a wavelength range from 1.30
SiN also faces challenges. Its relatively low refractive index compared to to 1.70 μm, within a compact footprint.
silicon can result in larger device footprints and limit the integration
density of photonic circuits. Moreover, fabricating high-quality SiN 2. Material properties analysis
waveguides requires high-temperature annealing, which may be
incompatible with specific substrates and integrated processes [20,21]. For the initial calculations in this investigation, we utilized the
SiN waveguides may also experience nonlinear effects, especially at high Cambridge Serial Total Energy Package (CASTEP) code, employing a
optical powers, although advancements have been made to mitigate first-principles approach based on the Plane-Wave Pseudo-potential
these issues. Finally, controlling the stoichiometry and stress of SiN films (PWP) method within the framework of DFT [23,24]. The Generalized
during deposition is crucial to prevent waveguide cracking and ensure Gradient Approximation (GGA) method, using the
uniform performance, adding to the fabrication complexities [21]. Perdew-Burke-Ernzerhof (PBE) functional [25], was applied to deter­
Researchers have extensively studied Aluminum Gallium Arsenide mine the exchange and correlation terms. Pseudoatomic calculations
(AlGaAs) materials within III–V integrated nonlinear photonic plat­ were performed for the electronic orbitals of oxygen (O: 2s2 2p⁴),
forms. By adjusting the Al concentration, they can tune the energy phosphorus (P: 3s2 3p3), and tantalum (Ta: 5d3 6s2). We employed a
bandgap of AlGaAs, enabling a broad tunable window between the near- k-point mesh of dimensions 3 × 4 × 2 for Brillouin zone integration and
infrared (NIR) and mid-infrared regions and ensuring low transmission set the cut-off energy at 830 eV [26]. Structural relaxation was achieved
losses in the communication spectrum [11]. Advances in fabrication through the Broyden-Fletcher-Goldfarb-Shanno (BFGS) algorithm, while
processes have successfully minimized propagation losses in AlGaAs density mixing was used for electronic structure calculations [27]. To
waveguides. However, AlGaAs’s sensitivity to temperature variations ensure robust convergence, we set specific criteria: the self-consistent
poses a notable concern, as it can alter material properties and poten­ field (SCF) tolerance to 5.0 × 10⁻⁷ eV/atom, energy tolerance to 5.0
tially affecting the reliability and performance of photonic devices [12]. × 10⁻⁶ eV/atom, maximum force to 0.01 eV/Å, maximum displacement
Achieving uniform composition and thickness across large wafers is to 5.0 × 10⁻⁴ Å, and maximum stress to 0.02 GPa.
challenging, and the limited range of bandgaps in AlGaAs influences the
wavelength range for device operation. This constraint hinders the se­
2.1. Structural and vibrational properties
lection of AlGaAs for applications requiring a broader wavelength range.
Tantalum pentoxide (Ta2O5) has recently attracted attention as a
The TaPO5 compound exhibits a monoclinic structure within the
promising CMOS-compatible material for nonlinear applications within
space group P2₁/m. Fig. 1 illustrates the unit cell arrangement of TaPO5,
the telecom wavelength range [9]. With a substantial bandgap value of
which contains 28 ions. The calculated cell angles are α = 90.000000◦ , β
3.8 eV, Ta2O5 effectively mitigates the two-photon absorption effect and
= 90.112252◦ , and γ = 90.000000◦ . Table 1 presents the calculated
exhibits a lower nonlinear refractive index (n2) than silicon [3]. How­
lattice parameters, volume, and density for TaPO5, along with a com­
ever, its wide bandgap limits its nonlinear optical properties, rendering
parison to experimental data [22]. Our calculated lattice parameters and
it unsuitable for applications requiring strong nonlinear interactions.
the density of TaPO5 show a noteworthy agreement with the corre­
Moreover, ensuring high-quality material during low-temperature
sponding experimental data.
fabrication is crucial to prevent crystallization and degradation, which
The dynamic stability of TaPO5 is a crucial factor in determining its
can significantly narrow fabrication tolerance [4]. Its high optical ab­
suitability for applications under time-dependent stresses. To validate
sorption in the visible and near-infrared regions poses a significant
the dynamical stability and assess the impact on thermodynamic pa­
challenge, leading to increased optical losses [3,4]. This is particularly
rameters due to vibration, we examined the phonon dispersion curves
problematic in scenarios necessitating low-loss transmission over
(PDCs) and phonon density of states (PHDOS) using density functional
extended distances. To address the fabrication challenges and material
perturbation theory (DFPT) with a linear-response method [28,29].
quality issues of Ta2O5 waveguides, integrating phosphorus to form
TaPO5 presents an effective strategy. Adjusting the phosphorus content
makes it possible to fine-tune the refractive index and control the crys­
tallization process, leading to higher-quality films and improved wave­
guide performance [22].
This paper introduces TaPO5 as a semiconductor material charac­
terized by a reduced bandgap, enhanced thermal stability, low absorp­
tion, and improved fabrication tolerance. We determined these
properties through a first-principles approach employing pseudo-
potential plane waves (P-PPW) within the density functional theory
(DFT) framework. Analyzing the density of states of TaPO5, we found
that adding phosphorus improves the material’s properties by
enhancing thermal stability and reducing absorption. This integration
also reduces the bandgap, making the material suitable for a wider range
of applications, including those that require specific nonlinear optical
properties. Furthermore, incorporating phosphorus makes the material
less sensitive to parameter variations, thereby enhancing the overall
tolerance for waveguide fabrication process. Our analysis reveals a
bandgap of 2.148 eV. The material adopts a monoclinic structure, with Fig. 1. Visualization of the unit cell structure of the TaPO5 compound.

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N. Afsary et al. Physica B: Condensed Matter 696 (2025) 416645

Table 1
Comparison of Fractional atomic coordinates for TaPO5 compound.
Phase TaPO5 [22] TaPO5 [This Work]

a(Å) 6.621 6.971022

b(Å) 5.281 5.557059
c(Å) 11.272 11.694441
V(Å3) – 453.022794
ρ(gcm− 3) 4.920 4.280046

Fig. 3. Band structure of TaPO5.

of TaPO₅ has been reported as 2.81 eV [30,31]. The discrepancy between

the experimental and calculated values is due to the inherent limitations
Fig. 2. Phonon dispersion and Phonon DOS curves of TaPO5 compound. of the GGA functional, which tends to underestimate band gaps by not
fully accounting for quasi-particle effects and electron-hole interactions
Fig. 2 depicts the PDC and PHDOS across high symmetry points in the [32,33].
crystal Brillouin zone.
The phonon dispersion curves for TaPO5, plotted along high- 2.3. Thermodynamic properties
symmetry directions, show no negative phonon frequencies across the
Brillouin zone. This finding confirms the dynamical stability of TaPO5, Thermodynamic properties of a material encompass a set of char­
ensuring that the Gibbs free energy of the system is a local minimum acteristics that elucidate its behavior in diverse thermodynamic pro­
with respect to small lattice vibrations, which is crutial for intrinsic cesses. Based on phonon dispersion results under the quasi-harmonic
stability. The primitive cell of TaPO5 comprises 28 atoms, resulting in 84 approximation, we have estimated the thermodynamic properties,
phonon branches, with 81 optical modes and 3 acoustic modes. The including Helmholtz free energy (F), internal energy (E), entropy (S),
lower branches of the dispersion curve are acoustic, displaying a ω = vk and heat capacity (C). This method considers how temperature affects
relationship for small k, representing the ω-k relationship of sound the material’s vibrational characteristics [29]. We calculated F, E, and S
waves. Acoustic phonons arise from coherent vibrations of atoms in a using Eqs. (1)–(3) as follows [34,35]:
lattice beyond their equilibrium positions. In contrast, the upper
ω
∫max { ( )}
branches are optical, significantly influencing the optical properties of ħω
solids. Optical phonons arises from out-of-phase oscillations of atoms in F = 3nNA KB T ln 2 sinh g(ω)dω (1)
2KB T
a lattice, where neighboring atoms move in opposite directions. These 0

phonons are easily stimulated by infrared radiation in ionic crystals, ω

∫max ( )
leading to a vibrational state with ions oscillating out of phase. At the G ħ ħω
E = 3nNA ω coth g(ω)dω (2)
point, the acoustic modes exhibit zero frequencies, and the three 2 2KB T
0
acoustic branches of the phonon dispersion overlap with the lower op­
tical branches, resulting in the absence of a phononic band gap between ω
∫max [ ( ) { ( )}]
acoustic and optical modes. Peaks in PHDOS arise from the relative S = 3nNA KB
ħω
coth
ħω
− ln 2 sinh
ħω
g(ω)dω (3)
flatness of bands, with both upward and downward-sloping bands 2KB T 2KB T 2KB T
0
contributing to diminished peak heights in the total density of states
(DOS). We illustrate the impact of band flatness or slope on peak heights here KB is the Boltzmann constant, NA is Avogadro’s number, n is the
by examining specific frequency peaks, such as around 17.61 THz, number of atoms per unit cell, ωmax is the cut-off phonon frequency, ω is
where flat bands produce prominent peaks, as shown in Fig. 2. In the phonon frequency, and g(ω) is the normalized phonon density of
contrast, sloping bands contribute to reduced overall DOS. states. Finally, we calculate Cv using Eq. (4) as:
( ) ∫xD
T x4
2.2. Band structure Cv = 9nNA KB (4)
θD (ex − 1)2
0
The electronic characteristics of the TaPO5 compound are deter­
mined through an analysis of its electronic band structure using the PBE Where, θD is Debye temperature. Fig. 4 depicts the estimated F, E, S, and
approximation for the exchange-correlation function. A significant Cv values in the 0–1000 K temperature range. The Helmholtz free en­
number of k-points are incorporated in this investigation to ensure ac­ ergy (F) of TaPO5 is displayed in Fig. 4(a), showing a consistent decrease
curacy. Fig. 3 illustrates the band structure of TaPO5, with the Fermi as the temperature rises beyond 100 K. The free energy decreases with
level (EF) positioned at 0 eV within the electronic band structure, temperature according to the polynomial equation F = − 6 × 10− 06 T2 +
coinciding with the apex of the valence band. The conduction band 0.0009T + 0.1279 with a coefficient of determination (COD) of 0.999.
minimum (CBM) and valence band maximum (VBM) are identified be­ This behavior aligns with the general downward trend in free energy
tween the G and C points. Consequently, TaPO5 exhibits an indirect band that characterizes natural processes. Fig. 4(b) illustrates the internal
gap, with a computed band gap of 2.148 eV. The experimental band gap energy (E), representing the total energy contained within a system,

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N. Afsary et al. Physica B: Condensed Matter 696 (2025) 416645

Fig. 4. The representation of (a) Helmholtz free energy (F), (b) internal energy (E), (c) entropy (S), and (d) heat capacity at constant volume (Cv) for TaPO5
compounds at different temperatures.

including kinetic and potential energy. As observed in Fig. 4(b), the elements between the occupied and unoccupied electronic states by Eq.
energy is zero at 0 K and increases with rising temperature from 100 K (5) [35].
onwards. The internal energy curve follows a polynomial equation E =
2e2 π ∑⃒⃒ c ⃒⃒ ⃒⃒ v ⃒⃒2 ( c )
3 × 10− 06 T2 + 0.0029T − 0.2326 with a COD of 0.998. However, there ε2 (ω) = ψ u.r ψk δ Ek − Evk − E (5)
Ωε0 k,v,c k
is no significant change in the low-temperature range (T < 100 K),
indicating that lattice vibrations remain relatively constant during this
temperature range. Fig. 4(c) illustrates the temperature versus entropy where ω is the frequency of light, e is the electronic charge, u is the
graph, which visualizes the effect of adding or removing heat from a vector defining the polarization of the incident electric field, and Eck and
substance. Entropy increases with rising temperature, indicating an in­ Evk are the conduction and valence band wave functions at k, respec­
crease in the random activity of the compound under investigation. The tively. From the imaginary part ε2(ω), we can derive the real part ε1(ω)
of the dielectric function through the Kramers-Kronig relations by Eq
entropy curve follows the polynomial equation S = 9 × 10− 06 T2 +
(6):
0.0038T − 0.3605 with a COD of 0.999. We illustrate the specific heat at
constant volume (Cv) in Fig. 4(d). Heat capacity offers important details 2
∫∞ ˊ
ω ε2 (ωˊ )dωˊ
regarding energy band structure, density of states, and lattice vibrations. ε1 (ω) = 1 + P (6)
π 0 (ωˊ2 − ω2 )
It also demonstrates how well the material absorbs heat. As observed in
Fig. 4(d), Cv increases with rising temperature, following the T3 law In this context, P denotes the principal integral. The remaining optical
[34]. Our analysis follows the polynomial equation Cv = − 0.0002T2 + characteristics, such as refractive index, absorption spectrum, loss
0.3816T + 9.3192 with a COD of 0.977. function, reflectivity, and photoconductivity (real part), are deduced
from ε(ω), ε1(ω), and ε2(ω). Both inter-band and intra-band transitions
contribute to the dielectric function in metallic compounds. Given the
2.4. Optical properties metallic behavior observed in the material under investigation, as
confirmed by our computed band structure, a Drude term has been
The interaction of a material with incident electromagnetic radiation included, featuring an unscreened plasma frequency of 5 eV and a
is intricately linked to its optical properties, which are crucial for a wide damping factor of 0.05 eV [36,37]. Its incorporation serves to amplify
range of technological applications. In this section, we performed con­ the low-energy segment of the spectrum. The refractive index, denoted
ventional DFT optical calculations using CASTEP. In this approach, we as n(ω), and the extinction coefficient, represented by k(ω), are estab­
treat the excited states as unoccupied Kohn-Sham states, and transitions lished in correlation with the real and imaginary components of the
between occupied and unoccupied states are induced by the electric complex dielectric function, expressed by Eq (7) and (8) as follows:
field of incoming photons [34]. We explored the optical properties of √̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅
TaPO5 using the frequency-dependent dielectric function, denoted as ε 1 [ ]1/2
n(ω) = √̅̅̅ {ε1 (ω)}2 + {ε2 (ω)}2 + ε1 (ω) (7)
(ω) = ε1(ω) + iε2(ω), with a polarization vector along the (100) direction 2
within the wavelength range of 0–5000 nm. The imaginary part ε2(ω) of
the dielectric function can be derived from the momentum matrix

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N. Afsary et al. Physica B: Condensed Matter 696 (2025) 416645

√̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅
1 [ ]1/2 6.06 in ε2. A high value of ε2 indicates substantial absorption in the
k(ω) = √̅̅̅ {ε1 (ω)}2 + {ε2 (ω)}2 − ε1 (ω) (8)
2 material. Within the NIR range (1300–1700 nm), the ε₂ is very low,
ranging from 2.26 × 10− 4 to 2.53 × 10− 5, indicating low absorption in
Additionally, we focused on the NIR region, specifically within the
that region. In this region, the real part ε1 also exhibits a decreasing
1300–1700 nm range, aiming to enhance its potential for photonic
curve. After analyzing the optical properties (n and k) of TaPO5 and
applications.
confirming its stability through its PDCs, we designed a straight wave­
Fig. 5(a) illustrates the refractive index of TaPO5. The static refrac­
guide and a 1 × 2 multimode interference (MMI) splitter.
tive index, denoted as n(0), is determined to have a value of 0.911. The
In our study, we used the RSoft CAD BPM environment to simulate
peak of the refractive index is noted at 422.12 nm, reaching approxi­
light propagation within dielectric waveguides. The simulation employs
mately 2.72 in the visible region. In the NIR wavelength range of
a finite difference beam propagation method to solve the Helmholtz
1300–1700 nm, there is a gradual decrease in the refractive index,
equation under the paraxial approximation [17,39,40]. This method
measuring 2.125 at 1300 nm, 2.11 at 1500 nm, and 2.106 at 1700 nm.
efficiently models light behavior across diverse waveguide structures,
The refractive index, n, reflects the speed of light propagation through
using Padé approximations to reduce errors in the paraxial approxima­
materials. While many optical devices, such as waveguides, benefit from
tion [39,40]. We also carefully selected key simulation parameters, such
a higher refractive index for strong mode confinement, TaPO5 offers a
as time-step size, mesh size, and boundary conditions, which are crucial
complementary set of optical properties that make it valuable for spe­
for maintaining system stability, particularly in high refractive index
cific photonic applications. Fig. 5(b) represents the extinction coeffi­
contrast situations, as outlined in our prior work [41–43]. These pa­
cient, k, which is the imaginary part of the refractive index. This
rameters allowed us to verify the improved waveguide performance and
parameter quantifies the absorption capability of solids. The extinction
enhanced fabrication tolerance, with TaPO5 as the core material, SiO2 as
coefficient values within the wavelength range of 1300–1700 nm exhibit
a cladding material, and air as the cover material.
variations, ranging from 5.3 × 10− 5 to 6.1 × 10− 6. Fig. 5(c) and (d)
The 3D schematic of the TaPO5 waveguide is presented in Fig. 6(a).
illustrate the material’s dielectric constant, signifying its response to an
Subsequently, we explored the mode profile of the TaPO5 waveguide,
applied electric field. The complex dielectric function, ε = ε1 (ω) +
explicitly focusing on varying its width. The results of this investigation
iε2(ω), captures this response, representing the real part ε1 and iε2 the
are detailed in Fig. 6(b). In our 3D simulation, we performed a scalar
imaginary part. The real component of ε₁ describes the extent to which a
simulation since the polarization effects are weak for TaPO5 material.
material bends light as it traverses through it. This parameter is critical
We set the waveguide thickness to 1 μm and then examined changes in
in determining the optical properties of the material. For (100) polari­
refractive index values by adjusting the waveguide width. The graphical
zation vectors, the value of ε1 is 0.84. Subsequently, it attains a negative
representation illustrates the effective refractive index curves for
value at 65 nm, and its maximum peak is observed at 449 nm, reaching
different modes as a function of width, indicated by mode 0, mode 1,
7.13. The negative value suggests characteristics of the Drude model
mode 2, and mode 3. The simulation results, depicted in Fig. 7(a),
within this frequency range [38]. The density of states and the charac­
illustrate the Gaussian distribution of light. The diagram in the figure
teristics of the peaks in the ε2 spectrum illustrated in Fig. 5(d) exhibit
displays both the waveguide’s input and output mode profiles. To
similar patterns. The maximum peak is observed at 341 nm, measuring
initiate the simulation, we introduced light into the waveguide through

Fig. 5. Illustration of optical properties. a) Refractive index of TaPO5 as a function of wavelength. b) Extinction coefficient of TaPO5 as a function of wavelength
variation with a range of 1300–1700 nm. c) Real part of the dielectric function ε1 (ω) with NIR wavelengths of the image. d) Imaginary Part ε2(ω) of the Dielectric
Function with inset for wavelength range 1300–1700 nm.

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N. Afsary et al. Physica B: Condensed Matter 696 (2025) 416645

Fig. 6. Waveguide Configuration and Mode Analysis. a) 3D schematic representation of the TaPO5 waveguide. b) Change in effective refractive index with
width variation.

Fig. 7. a) 3D optical field distribution result and mode profile of the TaPO5 Waveguides. b) Output intensity variation as a function of waveguide height for a fixed
width of 0.5 μm. c) Normalized output intensity with waveguide width variation at a fixed height of 0.5 μm.

the input port, setting the height and width of the waveguide at 0.5 μm has an optimized LMMI [42], we set the lengths and widths of the MMI to
each. Afterward, we measured the output field intensity (E) from the 12 μm and 3.97 μm, respectively, achieving a perfect first-order 1 × 2
output ports located at a distance of 50 μm, representing the device’s splitting. Fig. 8(b) and (c) showcase the 2D and 3D optical field distri­
primary length. This simulation offers valuable insights into the butions in the x-z plane with a total length of 18 μm at a wavelength of
behavior and characteristics of TaPO5 waveguides, highlighting the 1.55 μm. Subsequently, we calculated the splitting ratio by varying the
even distribution of light and specific input and output modes. Our wavelength from 1.30 to 1.70 μm, as plotted in Fig. 8(d). The results
detailed examination explores how changes in height and width affect indicate that the splitting ratio varies from 39:39 to 46:46 within this
TaPO5 Waveguides. The findings are shown in Fig. 7. We started with a wavelength range. At 1.55 μm, we achieve a splitting ratio of almost
fixed waveguide length of 100 μm and focused on single-mode setups, as 50:50 with 99.4 % efficiency. We also computed the excess loss of the
seen in Fig. 7(b) and (c). First, we kept the width constant at 0.5 μm and MMI coupler using the equation described in Ref. [43], and the results
altered the height from 0.4 μm to 2 μm. The results in Fig. 7(b) show are presented in Fig. 8(e). It is evident from Fig. 8(e) that the excess loss
that, in every case, the waveguide has minimal loss, maintaining over fluctuates from 1.17 dB to 0.32 dB within the wavelength range of
99.99 % efficiency. 1.30–1.70 μm. At 1.55 μm, the MMI coupler exhibits the lowest excess
Similarly, we varied the width from 0.4 μm to 2 μm while main­ loss, measuring only 0.03 dB.
taining the waveguide height at 0.5 μm. The results in Fig. 7(c) are Finally, we calculated the reflectivity, absorption coefficient, energy
similar to those observed with height variation, concluding that this loss function, and the real part of the optical conductivity of TaPO5 and
waveguide is highly efficient and can tolerate significant variations in plotted them in Fig. 9. Together, these parameters offer a comprehensive
height and width. The 3D top view of the MMI coupler is illustrated in understanding of TaPO5 ’s suitability for various technological appli­
Fig. 8(a). To ensure that the input and output waveguide lengths do not cations. We calculate the reflectivity R(ω) directly from Fresnel’s for­
impact the MMI waveguide’s performance, we set them to 3 μm, mula when the crystal surface is oriented parallel to the optical axis,
maintaining similarity with the input waveguide length. The optimiza­ followed by Eq. (9) as:
tion of the MMI width (WMMI) and length (LMMI) was conducted by ⃒√̅̅̅̅̅̅̅̅̅ ⃒
⃒ ε(ω) − 1⃒2
simultaneously varying these parameters. Due to the sensitivity of LMMI R(ω) = ⃒⃒√⃒⃒̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅ (9)
and WMMI in the MMI coupler design and recognizing that each WMMI ε(ω) + 1

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N. Afsary et al. Physica B: Condensed Matter 696 (2025) 416645

Fig. 8. a) Schematic of the proposed 1 × 2 multimode interference (MMI) splitter. b) 2D optical field distribution in the propagation direction. c) 3D field distribution
in the x-z plane. d) Normalized output intensity of both outputs as a function of wavelength. e) Excess loss of the proposed MMI splitter as a function of wavelength.

Fig. 9. Visual representation of Optical Characteristics. a) Reflectivity. b) Absorption. c) Loss function. d) Conductivity. Inset: Variation of optical properties for NIR
wavelength range.

The expressions for the absorption coefficient α(ω), energy loss ωε2
function L(ω), and the real part of optical conductivity σ(ω) are provided σ(ω) = (12)
4π
by Eq. 10–12 as follows:
Fig. 9(d) illustrates the reflectivity of TaPO5. We found the maximum
√̅̅̅ [√̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅ ]1/2
α(ω) = 2ω {ε1 (ω)}2 + {ε2 (ω)}2 − ε1 (ω) (10) peak of 0.27 at 307 nm in the ultraviolate (UV) region. Following the
peak, the reflectivity sharply decreases. In the NIR range from 1300 nm
/[ ] to 1700 nm, the reflectivity gradually decreases from 0.129 to 0.126.
L(ω) = ε2 (ω) {ε1 (ω)}2 + {ε2 (ω)}2 (11)

7
N. Afsary et al. Physica B: Condensed Matter 696 (2025) 416645

Fig. 9(a) shows the absorption coefficient (α), which indicates how well Table 2
a substance can absorb photons as a function of wavelength. The ab­ Comparison of structural, vibrational, and static optical properties (1550 nm) of
sorption pattern in Fig. 9(a) is similar to that of the imaginary part of the TaPO5 with Ta2O5, Si3N4 and TaNbO5 via first-principles calculation.
dielectric constant. We observed high absorption at lower wavelengths, Properties β-Ta2O5 α-Si3N4 TaNbO5 TaPO5
with the maximum absorption occurring at 72 nm in the UV region with [44–46] [47,48] [49] [This
a value of 2.239 × 105 cm⁻1. As the wavelength increases, absorption work]

gradually decreases, with some notable peaks observed at 105 nm and Structural a(Å) 6.217 7.76 12.59 6.97
274 nm. In the NIR, we observed a decreasing absorption coefficient b(Å) 3.677 7.76 5.82 5.56
c(Å) 7.794 5.62 7.28 11.69
curve ranging from 0.81 cm⁻1 to 0.07 cm⁻1. Lastly, Fig. 9(b) shows the
ρ(gcm− 3) 8.18 3.09 – 4.28
energy loss function (L) of TaPO5, which indicates how much energy is Vibrational Band gap ≈4.24 ≈4.71 2.26 2.15
lost by quickly moving electrons as they pass through the material. This (eV)
reveals that the energy loss process exhibits observable peaks within the Optical n ≈2.0 ≈2.05 2.22 2.11
5
25–583 nm wavelength range for the studied material. The loss function k 4.2 × 10⁻6 3 × 10− 5.24 × 1.2 × 10⁻⁵
10⁻⁴
exhibits a broad peak in its dispersion curve associated with plasma ε1 4.41 4.38 4.93 4.45
resonance, and we observed the principal peak in the dispersion curve at ε2 9.1 × 10⁻4 10⁻⁵ 2.5 × 10⁻4 5.1 × 10⁻⁵
52 nm in the UV region. After 226 nm, the loss function decreases R 0.13 0.12 0.14 0.127
rapidly, approaching zero. We found the most negligible loss in the NIR
range (1300 nm–1700 nm), which varies from 1.1 × 10⁻5 to 1.29 × 10⁻6.
Nasir Uddin: Writing – original draft, Methodology, Investigation, Data
Finally, the optical conductivity (σ(ω)) is depicted in Fig. 9(c), illus­
curation, Conceptualization, Writing – review & editing. A. K. M Naim
trating how photoelectrons within a material conduct themselves when
Ishtiaq: Writing – original draft, Investigation, Formal analysis,
exposed to electromagnetic radiation. High peaks are observed from 72
Conceptualization, Writing – review & editing. Md Koushik Alam:
nm to 321 nm within the UV region for optical conductivity, after which
Writing – review & editing, Writing – original draft. Md Ashraf Ali:
the photoconductivity sharply decreases with increasing wavelength.
Writing – review & editing, Writing – original draft, Validation, Super­
Furthermore, we found that incoming photons caused only slight vari­
vision, Software. Karimul Hoque: Writing – review & editing, Writing –
ations in conductivity between 1300 and 1700 nm, with values
original draft, Validation, Supervision, Software, Resources, Investiga­
decreasing from 2.60 × 10⁻⁵ to 0.22 × 10⁻⁵.
tion. Md Omar Faruk Rasel: Writing – review & editing, Writing –
For photonics applications, we examined optical properties at a
original draft, Validation, Supervision, Resources.
wavelength of 1550 nm due to its relevance in communication systems.
The values determined at this wavelength include a refractive index (n)
2.11, an extinction coefficient (k) 1.2 × 10⁻⁵, the real part of the
Declaration of competing interest
dielectric function 4.45, the imaginary part of the dielectric function 5.1
× 10⁻⁵, reflectivity (R) of 0.127, absorption coefficient of 0.154 cm⁻1,
The authors declare that they have no known competing financial
photoconductivity of 4.85 × 10⁻⁶, and a loss function of 2.56 × 10⁻⁶. To
interests or personal relationships that could have appeared to influence
compare the structural, vibrational, and optical properties of TaPO5
the work reported in this paper.
comprehensively we compiled these parameters alongside those of the
comparable materials in Table 2. This table highlights the unique
Data availability
characteristics of TaPO5 at 1550 nm, offering insights into its potential
applications in photonics and other advanced technology fields.
Data will be made available on request.

3. Conclusion
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