Investigation of the Structural and the Electronic Properties of AgGaX2(X = S, Se, Te) Nanolayers in the [112] Direction by using Density Functional Theory

Abstract

The structural and electronic properties of AgGaX2(X = S, Se, Te) nanolayers were studied by using a full potential linear augmented plane wave (FP-LAPW) based on density functional theory. To investigate the structural and electronic properties of nanolayers, the generalized gradient approximation of Perdew, Becke and Ernzerhof (GGA-PBE) and modified Becke-Johnson (MBJ) exchange potential were used, respectively. The studied nanolayers were confined in an orthorombic supercell and simulated in the [112] direction, and the effects of dangling bonds and the nanolayer thickness on the electronic and structural properties were explored. Also, the cohesive energy was calculated to investigate the nanolayers stability of AgGaX2(X = S, Se, Te) and the total and the partial densities of states were plotted to consider the electronic properties. The nanolayers were semiconductors, which is in good agreement with the experimental results. Moreover, the effects of surface and center atoms on the electronic properties were considered, as were the effects of dangling bonds and nanolayer thickness on the band gap energy.