Electronic and Band Structure calculation of Wurtzite CdS Using GGA and GGA+U functionals

Abstract The wurtzite (wz) structure of CdS is analysed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). total energy convergence evaluation carried out concerning cut-off (ecutwfc) k-point sampling. geometry optimization wz-CdS calculated force minimization process, which based on Broyden-Fletcher-Goldfarb-Shanno (BFGS) algorithm. Bulk modulus lattice parameters are estimated to ensure accuracy calculations. electronic band structure, states (DOS), projected (PDOS) analysed. calculation shows as direct gap semiconductor. correlation in altered by varying U-parameters valence orbitals Cd S. alteration results experimental value 2.4 eV. U-parameter affects substantially near edges.