First Principles Study of Electronic and Optical Properties of Pristine and X (Cu, Ag And Au) Doped BiOBr

Samir Paudel, Puspa Raj Adhikari, Om Prakash Upadhyay, Gopi Chandra Kaphle, Anurag Srivastava

Abstract

The electronic structures and optical properties of pristine BiOBr and Cu, Ag and Au doped BiOBr have been analyzed by using a standard density functional theory based ab-initio approach employing generalized gradient approximation through revised Perdew Burke Ernzerhoff type parameterization. The calculation shows that both the doped and pristine BiOBr have indirect band gap, the band gap of the pristine BiOBr found 2.22eV, whereas band gap significantly reduced after doping Cu, Ag and Au on BiOBr. The band gap of Cu, Ag and Au doped BiOBr are 1.2eV, 0.9eV and 1.76eV respectively. The optical properties have been studied through dielectric function, both pure and doped BiOBr shows anisotropic nature.

 Journal of Institute of Science and Technology

Volume 22, Issue 2, January 2018, page: 63-69

 

Keywords

Density Functional Theory (DFT), BiOBr, Band structure, Density of State, Optical property, Doping

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DOI: http://dx.doi.org/10.3126/jist.v22i2.19595

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