Structural and electronic properties of chalcopyrite semiconductor

Abstract

We have studied the structural and electronic properties of pure, deffect and doped chalcopyrite semiconductors using Density functional theory (DFT) based first principle technique within Tight binding Linear Muffin Tin orbital (TB-LMTO) method. Our calculated structural parameters such as lattice constant, anion displacement parameter(u) in case of pure chalcopyrite and anion displacement paramete (ux, uy,uz) in case of deffect and doped chalcopyrite, tetragonal distortion(=c/2a) and bond length are in good agreement with other work. Our band structure calculation suggest that most of chalcopyrites are direct band gap semiconductors.In our study the CuInSe2 is a direct bandgap semiconductor having band gap = 1.35 . Calculated band gaps are in good agreement with other experimental and theoretical works with LDA limitation.