Analyzing the structural, optoelectronic, and thermoelectric properties of InGeX ₃ (X = Br) perovskites via DFT computations

Abstract

The Electronic and optical properties of InGeX ₃(X = Cl, Br) were examined by adopting the density functional theory (DFT) approach. We applied the GGA + Trans-Blaha modified Becke–Johnson (TB-mBJ) technique to acquire the precise bandgap of 1.52 and 0.98 eV of the compounds InGeX ₃(X = Cl, Br) respectively which suggests the direct bandgap at (M-M). The stability of the material is confirmed by the formation energy (– 2.83 = Cl; – 2.35 = Br) and Mechanical stability. Primarily elastic constants were extracted for each of the materials under scrutiny, and these values then served to gauge all of the materials’ mechanical properties. The assessed Poisson’s and Pugh’s ratios for the materials InGeCl ₃ and InGeBr ₃ were verified to identify the degree of ductility. The quasi-harmonic Debye model additionally covers the temperature and pressure dependence on thermodynamic parameters, particularly volume, specific heat capacity (Cv) at constant volume, and the Gruneisen parameter (γ) in the range of 0–800 K and 0–5 GPa. It is anticipated that InGeCl ₃ and InGeBr ₃ will have static dielectric constants of 4.01 and 5.74, respectively. InGeX3(X = Cl, Br) also reveals significant absorption in the high UV spectrum. The thermoelectric properties have also been calculated vdata-element-id="9QNfR3VHbcMHX_W0fJCYp" data-element-type="html" style="display: initial; visibility: initial; opacity: initial; clip-path: initial; position: relative; float: left; top: 0px; left: 0px; z-index: 1 !important; pointer-events: none;" />ia boltztrap2 code using a k mesh of around 1,50,000 points.

Supplementary Information

The online version contains supplementary material available at 10.1038/s41598-024-72745-w.