Open AccessFirst-principles study on the effect of high Mn doped on the band gap and absorption spectrum of ZnO
Author(s) -
Qingyu Hou,
Dong Hong-Ying,
Chun Ying,
Wei Ma
Publication year - 2013
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.62.037101
Subject(s) - pseudopotential , doping , materials science , condensed matter physics , density functional theory , band gap , magnetism , electronic band structure , absorption (acoustics) , impurity , absorption spectroscopy , absorption edge , polarization (electrochemistry) , density of states , physics , optics , chemistry , quantum mechanics , composite material
According to the density functional theory, using first-principles plane-wave ultrasoft pseudopotential method, we set three different concentration Mn doped ZnO models, and perform the geomertry optimizations for the three modes. The total density of states, the band structures and the optical absorption are also calculated. The results show that in the case of non-spin state, the smaller the doping concentration of Mn is, the smaller the formation energy of ZnO is and the easier the Mn doping is, thus the stabler the crystal struetuer is; the Mn doping leads to the degenerations of the impurity energy band and the conduction band, and also to the optical absorption blue-shift. These calculation results accord with the experimental results. Moreover, the magnetism exists in the system under the situation of spin polarization, the absorption spectrum has a red-shift, which is consistent with the experimental result.