Open AccessTheoretical analysis on the improvement of p-type ZnO by B-N codoping
Author(s) -
Bei Deng,
HongBo Sun,
Zhiyou Guo,
Xiaoqi Gao
Publication year - 2010
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.59.1212
Subject(s) - acceptor , materials science , doping , atom (system on chip) , density functional theory , ionization energy , crystal (programming language) , electronic structure , density of states , ionization , crystal structure , crystallography , computational chemistry , optoelectronics , condensed matter physics , chemistry , ion , physics , organic chemistry , computer science , programming language , embedded system
The formation of B defect, the crystal structure, formation energies, density of states and electronic structure of B-N codoped ZnO were studied using first-principles pseudo-potential approach of the plane wave based upon the density functional theoryDFT.The study reveals that most of the B atom will present in as-doped ZnO in the form of BZn, which could result in the shrinkage of ZnO unitcell.Compared with N doped ZnO, B-N codoped ZnO has a lower formation energy, correspondingly a higher chemical stability, so its formation is more realizable. Moreover, the acceptor levels of B-N doped ZnO are shallower, resulting in a decreased ionization energy as well as a higher acceptor density.The bonding power of Zn-N is increased in as-doped ZnO, the properties of acceptors are also improved, therefore B-N codoping is expected to be a more efficient way to fabricate p-type ZnO.