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We have studied the structural and electronic properties of defectchalcopyrite semiconductors AAl2Se4 (A = Ag, Cu, Cd, Zn) using DensityFunctional Theory (DFT) based first principle technique within Tight bindingLinear Muffin Tin orbital (TB-LMTO) method. Our calculated structuralparameters such as lattice constants, anion displacement parameter (u),tetragonal distortion ({\eta} = c/2a), bond lengths and bulk modulus are ingood agreement with other work. Our band structure calculation suggests thatthese compounds are direct band gap semiconductors having band gaps 2.40, 2.50,2.46 and 2.82 eV for AAl2 Se4 (A = Ag, Cu, Cd, Zn) respectively. Calculatedband gaps are in good agreement with other experimental and theoretical workswithin LDA limitation. We have made a quantitative estimation of the effect ofp-d hybridization and structural distortion on the electronic properties. Thereduction in band gap due to p-d hybridization are 19.47%, 21.29%, 0% and 0.7%for AAl2 Se4 (A = Ag, Cu, Cd, Zn) respectively. Increment of the band gap dueto structural distortion is 11.62%, 2.45%, 2.92% and 9.30% in case of AgAl2Se4, CuAl2 Se4, CdAl2 Se4 and ZnAl2 Se4 respectively . We have also discussedthe bond nature of all four compounds.

Electronic and Structural Properties of AAl2Se4(A = Ag, Cu, Cd, Zn) Chalcopyrite Semiconductors