Firs-Principles Investigation of the Electronic and Optical Properties of B-Doped ZnO under Pressure
Keyword(s):
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.
2008 ◽
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pp. 154-160
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2020 ◽
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pp. 21412-21420
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pp. 5929-5934
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pp. 9454-9464
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pp. 055013
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pp. 015502
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