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] Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Peoples R China.; [Zhao, Xian; Sun, Honggang] Shandong Univ, State Key 更多
通讯作者地址：[Fan, WL]Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Peoples R China.
来源：JOURNAL OF SOLID STATE CHEMISTRY
关键词：N-doped CsTaWO6; DFT; Charge compensation; Photocatalyst
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 pi* 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. (C) 2012 Elsevier Inc. All rights reserved.