2019•DEStech Transactions on Computer Science and EngineeringOpen access

Properties of Ag-Doped ZnS with Different Concentrations of Ag Modelling with CASTEP

Junqi Wang, Yanmin Zhang, Tiandi Chen, Heng Wang, Linbo Tian, Chao Feng, Jinbao Xia, Sasa Zhang

Abstract

CASTEP calculations based on the first principles and the density functional theory have been carried out and the crystallographic structure, electronic properties and optical properties of ZnS with Ag doping concentrations of 0%, 3.125%, 9.375%, 25% and 50%, respectively, were calculated and compared. ZnS is an important semiconductor material with wide band gap. Appropriate doping can effectively change its luminescence and absorption properties, making it more widely used. The results show that higher doping concentration can effectively reduce the band gap and enhance the absorption and reflection of ZnS in the infrared band.

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Key concepts: CASTEP, Doping, Band gap, Density functional theory, Materials science, Semiconductor, Absorption (acoustics), Reflection (computer programming)