First-principles Calculation of ZnO Electronic Structure by Doping with Ga, Al and In
ZHANG Fu-chun1,2, DENG Zhou-hu1, YAN Jun-feng1, YUN Jiang-ni1, ZHANG ZHi-yong1 (1. Department of Electronics, Northwest University, Xi’an 710069, China; 2. College of Physics & Electronic Information, Yan'an University, Yan'an 716000, China)
The electronic structure was calculated in the Al, Ga, In Doping of ZnO, and the structure change、band structure、 density of state and the difference charge density were studied. It was performed by adopting the first-principles calculation of plane wave ultra-soft pseudo-potential technology of based upon the density function theory (DFT). The calculated conclusions were revealed that there were lots of carrier in the bottom of conduction band, improved hige the conductivity of semiconductor, the optics band gap was broad and moved towards low energy, and were made the transparent conducting films.