Investigation of Structural and Electronic Properties of AgGaX2(X=S,Se,Te) and CuSbX2(X=S,Se,Te) Compounds Using Density Functional Theory

In this Research, structural and electronic properties of AgGaX2(X=S, Se, Te) and were studied using full potential linear augmented plane wave (FP-LAPW) within the framework of density functional theory using Wien2k code. The lattice constants, bulk modulus (B), and its first derivative (B') were calculated to investigate the structural properties. Total and partial density of states, band structure, and electron density were plotted to investigate the electronic properties of all materials. All compounds were semiconductors with direct bandgap energy in Γ point and the results are found to agree with the experiment. The orbital overlap was explained by using the partial density of states, also electron density shown that AgGaX2(X=S, Se, Te) and CuSbX2(X=S, Se ,Te) compounds have covalent bonds.