Optical Changes in Rock-salt CdS System under Increasing Silver Concentrations Effects

M. Junaid Iqbal Khana, Zarfishan Kanwala, M. Nauman Usmania, Perveen Akhtara, Azeem Nabib, Nisar Ahmadc aLaboratory of Theoretical and Experimental Physics, Department of Physics, Bahauddin Zakariya University, Multan, (60800), Pakistan bDepartment of Physics, University of Gujrat, Gujrat, Pakistan cDepartment of Physics and Applied Mathematics, Pakistan Institute of Engineering and Applied Sciences, Islamabad, Pakistan

Received: November 27, 2017; in final form December 19, 2018

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Current research is a computational study on optical properties of Ag doped CdS based on the Perdew-Burke-Ernzerhof parameterized generalized gradient approximations. Observing change in optical properties under various concentrations on CdS:Ag system, by fixing supercell size is a focus of study using density functional theory. Computational formulation is done by substitution of Cd atoms with Ag atoms in host CdS lattice. Results reveal that optical properties are enhanced upon increasing dopant concentration. Optical absorption shows blueshift and increases in visible region. Coupling of S p and Ag s states are obvious from plots of density of states. However, Ag doping brings significant change in optical properties which may lead towards advocacy of CdS for optoelectronic devices.

DOI:10.12693/APhysPolA.134.1099 topics: cadmium sulfide, Ag-doping, DFT calculations, density of states, optical properties