Premium
Double‐hole‐mediated coupling of anionic dopants in perovskite NaNbO 3 for efficient solar water splitting
Author(s) -
Wang Jiajun,
Teng Jing,
Pu Lizhi,
Huang Jing,
Wang Ying,
Li Qunxiang
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25930
Subject(s) - dopant , doping , water splitting , photocatalysis , ion , perovskite (structure) , semiconductor , band gap , photocatalytic water splitting , coupling (piping) , materials science , absorption (acoustics) , fermi level , chemistry , optoelectronics , crystallography , physics , catalysis , biochemistry , organic chemistry , quantum mechanics , electron , metallurgy , composite material
Doping is an effective strategy to improve the photocatalytic performances of semiconductor photocatalyst for water splitting. In this work, we perform extensive hybrid density functional calculations to investigate perovskite NaNbO 3 with anionic monodoping with N, C, P, and S dopants as well as with (N + N), (C + S), and (N + P) codoping pairs. Theoretical results clearly reveal that the band structures of NaNbO 3 can be effectively tailored by introducing double‐hole‐mediated coupling of anion‐anion pairs. Compared with the monodoping cases, the anion‐anion codoped NaNbO 3 systems not only have substantially narrowed band gaps, but also can eliminate the unoccupied localized states appearing above the Fermi level, which are disastrous for photocatalysis as they may trap the photogenerated carriers. Optical absorption curves further convince that the codoped NaNbO 3 can effectively harvest visible light. The band edge positions with respect to the redox potentials of water demonstrate that the (N + N) codoped NaNbO 3 are desirable for efficient solar water splitting.