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

In this work, we use first-principles calculations based on density-functional theorygeneralized gradient approximation (Perdew Burke Ernzerhof, PBE). Cubic and hexagonalAgBiS2 structures have been performed using the self-consistent full-potential linearizedaugmented plane wave (FPLAPW) method to investigate the structural, optical and electronicproperties. We have calculated the ground-state energy, the lattice constant, DOS, band gapand dielectric constant of cubic and hexagonal AgBiS2 by using Wien2k packet. The calculatedphysical properties of silver bismuth sulfide are compared with the experimental results andgood agreement was observed.