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Bandgap engineering of SrTiO 3 /NaTaO 3 heterojunction for visible light photocatalysis
Author(s) -
Wang GuangZhao,
Chen Hong,
Luo XuKai,
Yuan HongKuan,
Kuang AnLong
Publication year - 2017
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.25424
Subject(s) - heterojunction , band gap , materials science , photocatalysis , optoelectronics , electronic band , electronic band structure , nanotechnology , condensed matter physics , chemistry , catalysis , physics , biochemistry
Hybrid density functional of HSE06 has been adopted to investigate the geometry and electronic properties of SrTiO 3 /NaTaO 3 heterostructures in contrast with the cubic SrTiO 3 and cubic NaTaO 3 . The SrTiO 3 /NaTaO 3 heterostructures with varied monolayers of SrTiO 3 and NaTaO 3 units are constructed, and all the heterojunction systems have the smaller bandgaps as compared with those of pure SrTiO 3 and NaTaO 3 . For the (SrTiO 3 ) m /(NaTaO 3 ) n ( m + n = 10) systems, the bandgap decreases in the order of m = 1, 2, 3, 4, 5, while the bandgap increases in the order of m = 5, 6, 7, 8, 9. We also investigate the (SrTiO 3 ) m /(NaTaO 3 ) m systems ( m = 1, 2, 3, 4, 5, 6, 7), and the calculated results suggest that the (SrTiO 3 ) 6 /(NaTaO 3 ) 6 system has the smallest bandgap of 2.58 eV in our considered systems. This study indicates the development of SrTiO 3 /NaTaO 3 heterojunction is a promising way to improve the photocatalytic activities of SrTiO 3 and NaTaO 3 .