Investigation of Electrical and Optical Properties of Cadmium Sulfide doped with Selenium Using Density Functional Theory
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Date
2020-02
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Addis Ababa University
Abstract
In this work, density functional theory is used to study the effect of selenium doping on the electrical and optical characteristics of CdS. The wurtzite structure of CdS were modeled and doped with 1.85%, 6.25%, 12.5% and 25% quantities of Se atoms. For the pristine CdS and doped CdS systems, the electronic band structure, density of states, optical absorption, optical reflectivity, loss function, optical conductivity, dielectric function, and refractive index were computed. An increase in Se concentration is observed to cause a reduction in the band gap of CdS and a shift in the optical absorption edge. Moreover, the presence of Se dopants also modifies the optical absorption, optical reflectivity, loss function, optical conductivity, dielectric function, and refractive index. The optical properties for Al doped CdS has improved between 0eV to 5eV.For Zn doped CdS the optical properties are improved between 4eV to 6eV. For Na doped CdS the optical properties are improved except absorption and conductivity. For this research optical absorption is improved at 8eV to 10eV, optical reflectivity is improved at 8eV to 10eV, conductivity is improved at 6eV to 8eV, dielectric function is improved at 3eV to 4eV and refractive index is improved at 3 to 4eV. These results shed important light on how Se doping affects the functionality of CdS-based optoelectronic systems.
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Cadmium sulfide, Wurtzite, Selenium doping, Density functional theory, Electronic properties, Optical properties