Open AccessFirst-principles study of electronic structure for Cd-doped wurtzite ZnO
Author(s) -
Xiaohong Tang,
Lyu Hai-Feng,
Ma Chun-Yu,
Jijun Zhao,
Qingyu 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.57.1066
Subject(s) - wurtzite crystal structure , materials science , density functional theory , band gap , doping , density of states , condensed matter physics , electronic band structure , electronic structure , valence (chemistry) , crystal structure , zinc , crystallography , optoelectronics , computational chemistry , chemistry , physics , organic chemistry , metallurgy
Using the density-functional theory (DFT) combined with the projector augumented wave (PAW) method, we have investigated the electronic structure of Cd-doped wurtzite ZnO. Analysis of the band structures, density of states (DOS) and partial density of states (PDOS) of CdxZn1-xO shows that the valence band maximum (VBM) is determined by O-2p states and the conduction band minimum (CBM) is occupied by the hybrid Cd-5s and Zn-4s orbital. The energy of CBM decreases and the energy of VBM increases with increasing Cd-doped concentrations. Both effects lead to narrowing of the band gap. Furthermore, it was found that Cd-doped can cause tensile strain in the crystal structure, which also reduces the band gap.