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Effect of p-d hybridization and structural distortion on the electronic properties of AgAlM2 (M = S, Se, Te) chalcopyrite semiconductors

We have carried out ab-initio calculation and study of structural and electronic properties of AgAlM2 (M = S, Se, Te) chalcopyrite semiconductors using Density Functional Theory (DFT) based self consistent Tight binding Linear Muffin Tin orbital (TB-LMTO) method. Calculated equlibrium values of lattice constants, anion displacement parameter (u), tetragonal distortion (η = c/2a) and bond lengths have good agreement with experimental values. Our study suggests these semiconductors to be direct band gap semiconductors with band gaps 1.98 eV, 1.59 eV and 1.36 eV respectively. These are in good agreement with experimental value within the limitation of local density approximation (LDA). Our explicit study of the effects of anion displacement and p-d hybridization show that band gap increases by 9.8%, 8.2% and 5.1% respectively for AgAlM2 (M = S, Se, Te) due to former effect and decreases by 51%, 47% and 42% respectively due to later effect.