A study on electronic structure and optical properties of Zn1-xBexO | Zendy

Shi Li-Bin | Zendy; Li Rong-Bing | Zendy; Shuang Cheng | Zendy; Ming-Biao Li | Zendy

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A study on electronic structure and optical properties of Zn1-xBexO

Author(s) -

Shi Li-Bin,

Li Rong-Bing,

Shuang Cheng,

Ming-Biao Li

Publication year - 2009

Publication title -

acta physica sinica

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.199

H-Index - 47

ISSN - 1000-3290

DOI - 10.7498/aps.58.6446

Subject(s) - castep , pseudopotential , band gap , condensed matter physics , semimetal , direct and indirect band gaps , electronic band structure , materials science , quasi fermi level , dielectric function , density functional theory , electronic structure , lattice constant , dielectric , plane wave , physics , optics , optoelectronics , diffraction , quantum mechanics

In the paperelectronic structure and optical properties of Zn1-xBexO are calculated by CASTEP program based on density functional theory and plane-wave pseudopotential method. The band gap increases in the range from 0.963 eV to 7.293 eV when Be content changes from 0 to 1. The lattice strain and band repulsion affecting band gap is investigated. The variation of the band gap is dominated by a/b-axis strain for x=0.1250.250.3750.50.625 and 0.75. The variation of the band gap is dominated by c-axis strain for x=0.875 and 1. In the paperp-d and Γ1v-Γ1c repulsion are used to investigate the top of valence band and the bottom of conduction bandrespectively. In additionwe also investigate the imaginary part of the dielectric functionε2 of Zn1-xBexO.

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