Electronic structure of CdTe using GGA + U SIC

Abstract

A simple method to obtain a gap-corrected band structure of cadmium telluride within density functional theory is presented. On-site Coulomb self-interaction-like correction potential has been applied to the 5p-shell of Te and the 4d-shell of Cd. The predicted physical properties are similar to or better than those obtained with hybrid functionals and at largely reduced computational cost. In addition to the corrected electronic structure, the lattice parameters and the bulk modulus are improved. The relative stabilities of the different phases (zincblende, wurtzite, rocksalt and cinnabar) are preserved. The formation energy of the cadmium vacancy remains close to the values obtained from hybrid functional calculations.