ZHOU Shulan 1, HAN Xiaodong 1, ZHAO Xian 2, JIANG Xiangping 1
(1. Department of Material Science and Engineering, Jingdezhen Ceramic Institute,Jingdezhen 333403, Jiangxi, China; 2. State Key
Laboratory of Crystal Material, Institute of Crystal Material
, Shandong University, Jinan 250100, Shandong, China)
Abstract: In this work, the electronic structure and photocatalytic properties are investigated by the density functional theory. The results indicate that the doping of Fe, Co and Ni induced new impurity level in the band gap which acts as a bridge in the electronic transition from valence band to conduct band. This can lead to the adsorption in the visible region. In addition, the impurity levels induced by Co and Ni are well dispersed which will decrease the combination probability and then enhance the photocatalytic properties of NaNbO3.
Key words: doping; density function theory; electronic structure; density of state