EXPLORING THE STRUCTURAL AND ELECTRONIC CHARACTERISTICS OF AMORPHOUS Ge – Te - In MATERIAL THROUGH AB INITIO METHODS

This study employs density functional theory (DFT) and molecular dynamics to meticulously investigate the structural and electronic properties of ternary chalcogenide compounds, specifically (GeTe₄)_1-x In_x, and (GeTe₅)_1-x In_x across a range of compositions ( x = 0, 5, 10, 15, 20 at %). Utilizing the local density approximation within the framework of first-principles calculations, we comprehensively analyze the pair correlation function, static structural factor, electronic density of states, and electronic band gap energy. Our results reveal a notable decrease in the energy band gap of Germanium-Tellurium with the incorporation of Indium atoms. The structural changes observed in the Ge-Te matrix with Indium doping, as evidenced by the changes in the pair correlation function and static structure factor, are consistent with and supportive of the observed decrease in the band gap energy. This phenomenon is primarily attributed to the significant contribution of Indium atoms to the conduction band edge, offering new insights into the material’s electronic behaviour.