Role of dopant Ga in tuning the band gap of rutile TiO2from first principles

Autor: Fang, Yu-zhen, Kong, Xiang-jin, Wang, Dong-ting, Cui, Shou-xin, Liu, Jun-hai
Zdroj: Chinese Journal of Physics; August 2018, Vol. 56 Issue: 4 p1370-1377, 8p
Abstrakt: • Ga-doped rutile TiO2was investigated using first-principles density functional theory.• GaxTi16-xO32was direct band gap semiconductor and was more stable.• Metal-O-metal interactions were increased by Ga-doped.• Lower Ga doping amount leaded to the red shift by reducing their band gap.• GaxTi16-xO32had higher photo-response caused by induced impurity energy levels.
Databáze: Supplemental Index