Electronic structure and optical properties of ZnO doped with transition metals | Zendy

Yibin Shen | Zendy; Xun Zhou | Zendy; Xu Ming | Zendy; Ding Ying-Chun | Zendy; Duan Man-Yi | Zendy; Linghu Rong-Feng | Zendy; Zhu Wenjun | Zendy

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Electronic structure and optical properties of ZnO doped with transition metals

Author(s) -

Yibin Shen,

Xun Zhou,

Xu Ming,

Ding Ying-Chun,

Duan Man-Yi,

Linghu Rong-Feng,

Zhu Wenjun

Publication year - 2007

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.56.3440

Subject(s) - wurtzite crystal structure , materials science , doping , density functional theory , electronic structure , electronic band structure , condensed matter physics , transition metal , band gap , absorption (acoustics) , density of states , optoelectronics , zinc , computational chemistry , physics , chemistry , biochemistry , composite material , catalysis , metallurgy

The electronic and optical properties of ZnO doped with 3d transition metals with wurtzite structure are studied with density functional theory based on ultra-soft psuedopotential. The cohesive energy, density of state, band structure, and optical absorption properties are calculated. Furthermore, we analyzed the change of electron structure, bonding and optical properties after doping in comparison with the experimental results.

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