Open AccessStudy on the electronic structures and energy band properties of Cd-doped wurtzite BeO
Author(s) -
Shuwen Zheng,
Guanghan Fan,
Miao He,
Guangrui Yao,
Jun Chen,
He Long-Fei
Publication year - 2012
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.61.177102
Subject(s) - wurtzite crystal structure , pseudopotential , band gap , lattice constant , density functional theory , materials science , condensed matter physics , direct and indirect band gaps , electronic band structure , density of states , doping , local density approximation , electronic structure , physics , zinc , optics , quantum mechanics , diffraction , metallurgy
The electronic structures and energy band properties of the Cd-doped wurtzite BeO are investigated by plan-wave pseudopotential method with the generalized gradient approximation in the frame of density functional theory. The theoretical results show that the valence band maximum is determined by O 2p states and the conduction band minimum is occupied by Cd 5s and Be 2s orbitals based on the total density of states and partial density of states of Be1-xCdxO alloy. With the Cd content x of Be1-xCdxO increasing, the repulsion effect between Cd 4d and O 2p states is more enhanced and the bandgap of Be1-xCdxO is reduced. At the same time, the bandgap undergoes the direct-indirect-direct transition. In order to obtain the theoretical values in accord with the experimental results, the bandgaps of Be1-xCdxO are corrected. Moreover, the relations among energy bandgap, bowing parameter and lattice constant of the wurtzite BeO-ZnO-CdO ternary alloy are analyzed.