Abstract

In the scheme of density functional theory (DFT), Structural, elastic, electronic, and optical properties calculations of GaBeCl3 and InBeCl3 are carried out using Tran–Blaha modified Becke–Johnson exchange potential approximation (TB-mBJ) installed in Wein2k software. Structurally the compounds of interest are found to be stable. Both compounds possess elastic stability, anisotropy, and ductility determined by the elastic studies. The electronic-band structure analysis shows the semiconductor nature of GaBeCl3 and InBeCl3 compounds with indirect band gaps of ∼3.08 eV for GaBeCl3 and ∼2.04 eV for InBeCl3 along with the symmetrical points from (X–Γ). The calculated total density of states (TDOS) and partial density of states (PDOS) of these compounds reveal that for the GaBeCl3 compound, the contribution of Ga (4p) and Cl (3p) orbital states in the valence, as well as the conduction band, is dominant. While for InBeCl3, the contribution of Cl (3p) states as well as In (5s) is large in the valence band and in that of Cl (3p-states) states in the conduction band. The type of chemical bonding is found to be ionic in both compounds. The optical properties i.e., the real (ε1(ω)) and imaginary (ε2(ω)) parts of dielectric function, refractive index n(ω), optical reflectivity R(ω), optical conductivity σ(ω), absorption coefficient α(ω), energy loss L(ω) and electron extinction coefficient k(ω) are also discussed in terms of optical spectra. It is reported that n(ω) and k(ω) exhibit the same characteristics as ε1(ω) and ε2(ω) respectively. Efficient application of these materials can be seen in semiconducting industries and many modern electronic devices.

Highlights

  • No previous experimental or theoretical results are available for the GaBeCl3 and InBeCl3 compounds for comparison with the current calculations (Table 1)

  • 2.46 In summary, the Tran–Blaha modified Becke–Johnson exchange potential approximation (TB-mBJ) approximation based on density functional theory (DFT) is used

  • It is reported that with the change in cation from Ga to In, the lattice constant and ground state energy decreases while bulk modulus and pressure derivative of bulk modulus increase

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Summary

Introduction

It is well known that perovskite compounds show signi cant diversity in mechanical,[1,2] electrical,[3,4] magnetic,[5] optical,[6,7]. Metal halide perovskites have several similar phenomena, which exist in the oxide perovskites. Many perovskites have been found experimentally, the huge number of possible. 8172 | RSC Adv., 2022, 12, 8172–8177. Paper combinations of three chemical elements, the perovskites family may be vast, and possibly many systems are still waiting for researcher discovery. This work is based on the study of the structural, elastic, electronic, and optical properties of GaBeCl3 and InBeCl3 perovskites. There has been no experimental or theoretical study on these perovskite materials. The work of this paper can be used for reference in the future

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