Study Of Structural, Electronic And Optical

Ternary compounds with structures of the family of chalcogenide chalcopyrite I-III-VI2 (I = Ag, III = Ga, VI = S, Se) form an extensive semiconductor materials group with diverse optical and electrical properties. Ternary alloys with this composition are well known for their potential applications in the industry of electronic devices and photovoltaics. From a structural point of view, they crystallize with a tetragonal symmetry in the space group I42d (No. 122). The objective of the present work is to predict the structural properties, such as lattice parameter, bulk modulus as well as its derivative compound AgGaSe2 and their mechanical and electronical properties such as band structure and optical properties using the first principle methods (FP-LMTO)