Open AccessFirst-principles study of the p-type doped InN
Author(s) -
Ding Shihua,
Guanghan Fan,
Shuti Li,
Bing Xiao
Publication year - 2007
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.56.4062
Subject(s) - pseudopotential , supercell , doping , materials science , density functional theory , atom (system on chip) , castep , condensed matter physics , density of states , plane wave , superstructure , band gap , atomic physics , computational chemistry , thermodynamics , physics , chemistry , optics , optoelectronics , thunderstorm , meteorology , computer science , embedded system
The geometrical structure of Mg,Zn,Cd doped 32-atom supercell of InN was optimized using the ultra-soft pseudopotential method of total-energy plane wave based upon the density functional theory (DFT). Cell parameters of both doped and undoped cells were calculated theoretically. The binding energy, partial density of states, Mulliken charges, electron density differences of doped InN crystals were calculated and discussed in detail. The results revealed that compared with Zn and Cd, Mg substituting for In has the greatest solubility and yield more states of holes.So Mg is suitable for p-type doping of InN.