Ab-initio calculations of structural, optical and electronic properties of AgBiS2

Abstract

In this work, we use first-principles calculations based on density-functional theory generalized gradient approximation (Perdew Burke Ernzerhof, PBE). Cubic and hexagonal AgBiS2 structures have been performed using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method to investigate the structural, optical and electronic properties. We have calculated the ground-state energy, the lattice constant, DOS, band gap and dielectric constant of cubic and hexagonal AgBiS2 by using Wien2k packet. The calculated physical properties of silver bismuth sulfide are compared with the experimental results and good agreement was observed.

Keywords

• AgBiS2,Ab-intio calculations,Wien2k,FPLAPW,structural properties,optical properties

References

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