Focusing on the Structural, Electronic, Optic and Elastic Behaviours of RhBiSe Compound by Ab initio Calculations

Year 2022, Volume: 6 Issue: 1, 13 - 21, 29.06.2022

Nihat Aydın Emel Kilit Doğan

https://doi.org/10.47897/bilmes.1077744

Cited By: 1

Abstract

Some physical features such as structural, electronic, optic and elastic of RhBiSe compound were investigated theoretically by Density Functional Theory within Generalized Gradient Approximation. The lattice parameter, total ground state energy, bond types and lengths were calculated in the structural features frame. Focusing on the electronic properties has shown that RhBiSe is a semiconductor with an indirect band gap. The density of states and partial density of states were also demonstrated. Fundamental optic features obtained and it is noticed that RhBiSe is very convenient for the optical application areas such as optoelectronic devices. It was also exhibited that RhBiSe is a fragile material. The calculations on elastic features also revealed that RhBiSe is a mechanically stable, elastically anisotropic material with a high thermoelectric conductivity property.

Keywords

RhBiSe, Pyrite-marcasite family, Electronic Properties, Elastic Properties, Optic Properties

Focusing on the Structural, Electronic, Optic and Elastic Behaviours of RhBiSe Compound by Ab-initio Calculations

Abstract

Some physical features such as structural, electronic, optic and elastic of RhBiSe compound were investigated theoretically by Density Functional Theory within Generalized Gradient Approximation. The lattice parameter, total ground state energy, bond types and bond lengths were calculated in the structural features frame. The calculated lattice parameter is in good agreement with the literature. In order to investigate the electronic features of RhBiSe compound, the electronic band structure, density of states (DOS) and partial density of states (PDOS) graphs were plotted. Focusing on the electronic properties has shown that RhBiSe is a semiconductor with an indirect band gap. The density of states and partial density of states were also compatible with each other and electronic band structure of RhBiSe compound. In the optic features examination, the complex dielectric function, and the fundamental optic features obtained and it is noticed that RhBiSe is very convenient for the optical application areas such as optoelectronic devices. For the investigation of elastic features the elastic stiffness constants were computed, and afterwards the Bulk, Shear, Young Module, Poisson’s ratio, flexibility coefficient, Debye temperature and Zener anisotropy factor were calculated. It was also exhibited that RhBiSe is a fragile material. The calculations on elastic features also revealed that RhBiSe is a mechanically stable, elastically anisotropic material with a high thermoelectric conductivity property.

Keywords

RhBiSe, pyrite-marcasite family, electronic properties, elastic properties, optic properties.”

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