标题：Theoretical study of the origin of the enhanced visible light photocatalytic activity of N-doped CsTaWO6: Charge compensation effects modulated by N and other defects
作者：Sun, Jingli ;Zhao, Xian ;Sun, Honggang ;Fan, Weiliu
作者机构：[Sun, Jingli ;Fan, Weiliu ] School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China;[Zhao, Xian ;Sun, Honggang ] State 更多
来源：Journal of Solid State Chemistry
摘要：First-principles calculations were used to investigate the origin of the enhanced visible light photocatalytic activity of N-doped CsTaWO6. The studies of the interactions of N and other defects found three kinds of charge compensation forms might be better. When NH-codoping is in CsTaWO6, the H atom acted as a charge donor to compensate the hole state caused by N-doping and induced the band gap narrowing of about 0.507 eV. For a higher N-doping concentration, a particular N-N cluster structure was formed. The electron transition energy from N-N π states to conduction band minimum decreased by 1.627 eV. When oxygen vacancy existed in the lattice, two electrons were transferred to compensate for two adjacent N acceptors and the band gap narrowed about 0.874 eV. The thermodynamics calculations indicated the formations of N and other defects were mutually promoted. © 2012 Elsevier Inc. All rights reserved.