Structural, electronic and mechanical properties of AgIn1−XGaXS2 (X = 0, 0.25, 0.50, 0.75, 1) chalcogenides

The structural, electronic and mechanical properties of AgIn 1−X Ga X S 2 (X = 0, 0.25, 0.50, 0.75, 1) chalcogenides are investigated. The crystal structure of ternary semiconductors is the chalcopyrite structure with space group I 4 ¯ 2 d . In this work, first principles calculations are carried out based on density functional theory within the local density approximation to analyze the structural, electronic and mechanical properties of chalcogenides. The calculated lattice constant values are in good agreement with the available data. The lattice constants and the energy gap value increase with the increase in concentration of Gallium (Ga) in AgIn 1−X Ga X S 2 . The electronic structure reveals that these materials are semiconductors. The calculated elastic constants indicate that these chalcogenide materials are mechanically stable at normal pressure. The semiconducting nature of these materials may prove their applications in solar cells and photovoltaic absorbers.