Open AccessThe electronic structure and optical properties of Co and Mn codoped ZnO from first-principle study
Author(s) -
Bi Yan-Jun,
Zhiyou Guo,
HongBo Sun,
Lin Zhu,
Dong Yang
Publication year - 2008
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.57.7800
Subject(s) - pseudopotential , materials science , supercell , density functional theory , band gap , atom (system on chip) , electronic structure , plane wave , electronic band structure , ultraviolet , absorption (acoustics) , density of states , molecular physics , optoelectronics , condensed matter physics , optics , computational chemistry , physics , chemistry , thunderstorm , meteorology , computer science , composite material , embedded system
The geometrical structures of pure ZnO and Co and Mn codoped 32-atom supercell of ZnO were optimized by using the ultra-soft pseudopotential method of total-energy plane wave based on the density functional theory. Band structure, density of states and optical properties were calculated and discussed in detail. The results revealed that the band gap of Co and Mn codoped ZnO are reduced and the absorption to ultraviolet visible light is obviously enhanced.