Firs-Principles Investigation of the Electronic and Optical Properties of B-Doped ZnO under Pressure

Ling Ping Xiao; Yun Qin Liu

doi:10.4028/www.scientific.net/KEM.807.115

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HomeKey Engineering MaterialsKey Engineering Materials Vol. 807Firs-Principles Investigation of the Electronic...

Firs-Principles Investigation of the Electronic and Optical Properties of B-Doped ZnO under Pressure

Abstract:

Based on the density functional theory (DFT), the first-principles approach is used to study the electronic band structure of B-doped wuritzite ZnO with different pressure. The pressure effects on the lattice parameters, electronic band structures, and partial density of states (PDOS) of crystalline B-doped ZnO are calculated up to 8 GPa. Moreover, the evolution of the dielectric function, absorption coefficient (), reflectivity (), and the real part of the refractive index () at high pressure are also presented. Keywords: high pressure; density functional theory; B-doped ZnO.

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Key Engineering Materials (Volume 807)

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115-120

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.807.115

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Online since:

June 2019

Authors:

Ling Ping Xiao*, Yun Qin Liu

Keywords:

B-Doped ZnO, Density Functional Theory, High Pressure

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