Open AccessElectronic structure and optical properties of ZnO doped with transition metals
Author(s) -
Ying Shen,
Xun Zhou,
Ming Xu,
Ding Ying-Chun,
Duan Man-Yi,
Linghu Rong-Feng,
Weiliang Zhu
Publication year - 2007
Publication title -
wuli xuebao
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.