Effect of hubbard potential on structural and electronic properties of Mn substituted CdIn2Te4 chalcopyrite semiconductor

Abstract

Chalcopyrite semiconductor consists of two zinc blende structure one above the other and have the general formula ABC2. The Chalcopyrite semiconductors can be found in three different configurations such as pure form (ABC2), defect form (AB2C4) and doped form (ABC2D4). Structural and electronic properties of CuFeSe2 and CdMnIn2Te4 are carried out using plane wave and pseudo potential method included in the QUANTUM ESPRESSO. Hubbard U parameter is calculated using linear response approach taking the extrapolation of Uout vs. Uin. The structural parameters such as the lattice parameter 'a', `c', tetragonal distortion (ç) and anion displacement (ux,uy,uz) are calculated using the energy minimization procedure. The total density of states, spin resolved density of states and band structure are calculated to carry out the electronic properties. A comparison is made on the structural and electronic properties using the Hubbard correction