Abstract
This computational study is focused on the optical properties of Cu doped CdS for various supercell configurations. In this regard, Cd atoms are substituted by Cu atoms at various lattice positions and the results are almost similar except in the case of 2 × 2 × 2 supercell which involves more correlations and atomic interactions than those involved in other supercell configurations. Also by increasing the supercell size the optical properties are changed. The study has been performed by applying density functional theory in the Wien2K code using PBE-GGA approximations. The addition of Cu into CdS may be responsible for p-type character of CdS as illustrated by PDOS and TDOS calculations. The optical absorption increases in visible range but shows oscillatory trend in the UV region. However, doping of Cu into CdS lattice illustrates an enhancement in its electro-optical properties.
•First ever optical properties study of Cu doped CdS rocksalt phase by using FP-LAPW.•Optical properties, PDOS and TODS have been studied which exhibit p-type behavior.•Optical properties with increasing supercell size shows experimental confirmation.•Absorption spectrum shows blue shift in accordance with experimental findings.•1 × 1 × 2, 1 × 2 × 2, 2 × 2 × 1 and 2 × 2 × 2 supercell formations are considered for calculations.