Open AccessFirst-principles study of Zn,O codoped p-type AlN
Author(s) -
Dingsheng Yuan,
Hongzhi Luo,
Dou Huang,
Fanhou Wang,
AUTHOR_ID
Publication year - 2011
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.60.077101
Subject(s) - pseudopotential , wurtzite crystal structure , materials science , acceptor , doping , atom (system on chip) , density functional theory , charge density , plane wave , charge (physics) , band gap , electronic structure , electronic band structure , crystal (programming language) , density of states , condensed matter physics , atomic physics , zinc , optoelectronics , computational chemistry , physics , optics , chemistry , programming language , quantum mechanics , computer science , metallurgy , embedded system
The electronic structures of pure, Zn doped, and Zn, O codoped wurtzite AlN are calculated by using first-principles ultrasoft pseudopotential approach to the plane wave based on the density functional theory, and the crystal structure, the energy bands, the electronic density of states, the differential charge distribution and the charge population. The results show that in the Zn, O codoped method, the introduction of active donator, atom O, causes acceptor energy level to shift toward low energy, thereby forming the energy levels of shallow acceptor. At the same time, the energy band widens and nonlocal characteristics become significant, thereby increasing the doping concentration of Zn atoms and the stability of the system. Zn, O codoping is more conducible to obtaining the p-type AlN.