期刊
JOURNAL OF MOLECULAR MODELING
卷 23, 期 1, 页码 -出版社
SPRINGER
DOI: 10.1007/s00894-016-3198-3
关键词
Bulk h-BN; First principle calculation; Metal free doping; Visible-light response
类别
资金
- Scientific Research Starting project of SWPU [2014QHZ020, 2014PYZ012]
- Innovative Research Team of Sichuan Province [2016TD0011]
- Young Scholars Development Fund of SWPU [201331010043]
- National Supercomputing Center in Shenzhen
We have provided a straightforward route to screen a series of metal-free doped bulk h-BN as potential visiblelight photocatalysts via the first-principle computations. Various nonmetal dopants are considered including Si, P, C, S, Cl, O, and F atoms according to increasing electronegativity. The results show that the introduction of nonmetals leads to small lattice distortions but significant modifications of band structures, electron transition paths and chemical bonding interactions. Generally, all doped h-BN except Si doping have an active response to the visible-light, and dopants with higher electronegativity can significantly narrow the band gaps, which could induce easier optical transition under visible-light excitation. Based on the electronic structures and absorption spectra, three different mechanisms of enhanced visible-light response for the doping effect are proposed. It is expected that F, Cl, and S-doped h-BN could be used as potential efficient visible-light driven photocatalysts. This study could aid in the design of novel efficient h-BN photocatalysts.
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