Open AccessFirst principles study of optical properties of wurtzite ZnO with Mn-doping
Author(s) -
Kun Chen,
Guanghan Fan,
Yong Zhang
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.57.1054
Subject(s) - wurtzite crystal structure , materials science , doping , density functional theory , condensed matter physics , band gap , electronic band structure , density of states , electronic structure , plane wave , charge density , absorption (acoustics) , zinc , optoelectronics , computational chemistry , optics , physics , chemistry , quantum mechanics , metallurgy , composite material
The electronic structures of pure and Mn-doped wurtzite ZnO have been calculated by first-principles ultra-soft pseudo-potential approach of the plane wave based upon the density functional theory, and the structure change, bandstructure, density of state and the difference charge density were studied. The calculated results were revealed that Mn-doping changed the band gap of the films, which increased with the increase of the Mn content. Moreover, the absorbence in strong UV absorption band of ZnO increased too.