Elsevier

Physics Letters A

Volume 384, Issue 6, 28 February 2020, 126147
Physics Letters A

Optical characteristics of dilute gallium phosphide bismide: Promising material for near-infra photonic device applications

https://doi.org/10.1016/j.physleta.2019.126147Get rights and content

Highlights

  • Structural, electronic and optic properties of GaP1−xBix alloys (0x0.187) by using first-principles calculations.

  • Lattice constant varies quasi-linearly with the bismuth composition.

  • Alloys exhibit a change from an indirect to direct band gap at a given bismuth composition.

  • Optical constants were calculated in the photon energy range 0–8 eV agrees well with experiments.

  • These alloys can be used for development of the future photonic devices in the near-infra spectrum.

Abstract

We report the optical and electronic characteristics of GaP1−xBix bismide alloys with dilute composition 0x0.187 in the cubic zinc blende crystallographic phase calculated using a scalar relativistic Full Potential Linear Augmented Plane Wave method within Density Functional Theory. The equilibrium lattice constants are calculated using the improved generalized gradient approximation of Wu and Cohen in excellent agreement with experimental values. A quasi-linear dependence of the lattice parameters on Bi composition is obtained. Electronic structures such as the band gap, total density of states and partial density of states have been discussed using the recently developed approximate modified Becke–Johnson of Tran-Blaha with spin–orbit interaction (SOI) included. Electronic band structure analysis shows a significant decrease of band gap energy when P is replaced by Bi (by ∼548 meV per x=0.062). The band gap can be tuned in the emission wavelengths range from the visible to near-infra spectrum (∼0.414–1.633 μm for x0.187). The decrease in band gap energy is attributed to the both resonance interactions between Bi_p sates with the top of the valence band and Ga_s states at the host conduction band when the Bi content increased. The band gap undergoes an indirect (Γ–X) to direct (Γ–Γ) transition at x=0.05. The complex dielectric function, refractive index, reflectivity, extinction and absorption coefficient were calculated for incident radiation energy 0–8 eV. The critical-points in various optical spectra are identified in excellent agreement with measured values. The maximum absorption occurs within the energy range from ∼5 to 8 eV, corresponding to the ultraviolet spectrum region. Dilute GaP1−xBix alloys are a promising material system for the realization of the future photonic devices operating in the near-infra spectrum.

Introduction

The highly mismatch dilute bismide III–V alloys have recently become of great interest due to their potential applications in the near and mid-infrared optoelectronics [1], [2], [3], [4]. These alloys have been the subject of numerous studies for both experimentally and theoretically. GaAsBi is one of the most interest candidate widely used in optical industries as developing Lasers emitting at 1.3 μm, next generation multijunction solar cells, heterojunction bipolar transistors and spintronics [5], [6], [7], [8], [9]. Metal Organic Vapour Phase Epitaxy (MOVPE) [10] and Molecular Beam Epitaxy (MBE) [11] were used to grown GaAsBi crystals. Other similar materials such as, InPBi, InSbBi, InAsBi and GaSbBi have been successfully realized using gas source MBE [12], MOVPE [13], MBE-STM [14] and MBE [15], respectively. It has been observed that, Bi-induced large reduction of the band gap in GaAsBi by about ∼88 meV meV/% Bi and strong spin–orbit splitting (ΔSO) [16], [17], [18]. This band gap reduction is caused by the resonant interaction between the Bi-induced levels with the valence band (VB) states in III–V host [19]. Unlike to dilute nitrides, the stronger band gap narrowing is attributed to the nitrogen resonant states interaction with the host conduction band (CB) [20], [21]. Since, small perturbations at the conduction band (CB) in dilute bismides, electron transport properties are much less affected than those in dilute nitride materials [22]. Furthermore, the reduction in valence band edge leads to reduce the temperature dependency of the band gap, which is attractive for fabricating optical amplifiers and temperature-insensitive Lasers for telecommunications [23].

Particularly, novel gallium phosphide bismide (GaP1−xBix) is another alloy of bismide III–V group exhibits many of interest physical characteristics. Include, high thermal stability [24] and a large change of the energy gap in the range 0.0–2.35 eV [25] with alloy Bi composition, where wavelength emission tuning at the visible and near-infrared spectrum. GaPBi appears as a promising material for the realization of highly efficient temperature stable Laser Diodes for telecommunications as well as sensing applications [26]. GaP1−xBix shows much less studied material than others similar bismides. This may be due to the fact that their based-GaP compound is an indirect-band gap.

Although there are some of experiments and theoretical researches have been focused on GaPBi system. Experimentally, the first GaP1−xBix growth was demonstrated by Christian et al. [27] (in 2015), using Molecular Beam Epitaxy (MBE) technique with x up to 1.0%. Later, Christian et al. [28] group report observations and polarization analysis of bismuth-induced modes in the Raman spectroscopy for GaP1−xBix alloys grown by MBE. The authors identified the gap vibration modes at 296, 303, and 314cm1 on alloys epilayers by Raman scattering spectroscopy. MBE-grown of GaP1−xBix and GaP1−xyBixNy were also investigated by Christian et al. [29] with x<2.4% and y<3.4%. They found that radiative recombination arises at near-band-edge localized states rather than from impurity bands and deep state luminescence with the presence of bismuth interstitials. Quite recently (in 2017), Nattermann et al. [30] present the first GaP1−xBix layers grown by metal organic vapor phase epitaxy (MOVPE) on GaP with high structural quality, with Bi compositions up to 8%. Theoretically, Polak et al. [31] studied band structures of GaP1−xBix (x3.7%) using the density functional theory (DFT), and host modifies both the conduction band (CB) and the valence band (VB) in alloys by increases bismuth is observed. Using the Valence band anticrossing (VBAC) model, Samajdar et al. [32] explained the Bi induced changes in the band structure (band gap reduction and splitting energy) of GaP1−xBix alloys, where found that Bi reduces the band gap of alloys at average rates of 206 meV/%Bi. Recently, B.U. Haq et al. [33] have investigated the physical properties of GaP1−xBix alloys for high composition range 0x1, using FP-L(APW+lo) method. They observed that by increases 1% of Bi in GaP1−xBix, band gap shows reduces by 39.3 meV. The overestimated lattice parameter namely for the parent compound GaP (5.47 Å) using the conventional generalized gradient approximation (GGA–PBE) in comparison to experiments (4.45 Å) [34] is also reported. This is due to the limitation of the conventional GGA–PBE approach within DFT theory [35], [36], [37]. However, to overcome this limitation of the standard method (GGA), numerous numerical methods have been recently implemented like the new form of the generalized gradient approximation (GGA–WC) [38] to study the structural properties of materials. These methods lead to improve calculations qualitatively and obtain reliable electronic and optical properties of materials.

In this letter, we explored the novelty developed GGA–WC and modified-Becke–Johnson of Tran and Blaha (mBJ–TB) functionals within the Full Potential Linear Augmented Plane Wave method (FP–LAPW) method in the framework of Density Functional Theory (DFT) to investigate structural, electronic and optical properties of GaP1−xBix alloys in the zinc blende structure for composition x (0x0.187), to identify their expected range of applications. The spin-orbit interaction (SOI) is taking into account in the electronic calculations. This study reports promising physical properties for GaPBi system makes it an attractive candidate for optical devices. GaPBi also exhibits a change from an indirect band gap to direct band gap at a given bismuth composition.

Section snippets

Computational details

In order to investigate the physical parameters of GaP1−xBix alloys at low concentration x up to 0.187, a scalar relativistic Full Potential Linear Augmented Plane Wave (FP-LAPW) method within Density Functional Theory (DFT) [39], [40] as implemented in the WIEN2K package [41] is performed. The new form of Generalized Gradient Approximation demonstrated by Wu and Cohen (GGA–WC) [38] are employed as the exchange–correlation term to calculate the structural parameters together with that

Structural properties

A self-consistent FP-LAPW method is performed for geometry optimization of zinc blende GaP1−xBix alloys at deferent concentrations x, x=0, 0.062, 0.125 and 0.187. The ground state structural parameters, lattice constant a0 and bulk modulus are obtained using GGA–WC and GGA–PBE approximations, by minimizing the total energy with respect to the unit cell volume using Murnaghan's equation of state [48] given asE(V)=E0+[B0VB0(B01)]×[B0(1V0V)+(V0V)B1] where E0 is the equilibrium total energy, B0

Conclusion

We have used first-principles calculations within FP-LAPW method to study the structural, electronic and optical properties of GaP1−xBix alloys for dilute concentration x, 0x0.187. The ground state parameters such as lattice constant and bulk modulus are obtained using the GGA–WC approximation in reasonably good agreement with the experimental data. The results indicate a quasi linear behavior of the lattice constant for small Bi compositions. The electronic band structures such as band gap

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