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J Mol Model. 2017 Jan;23(1):23. doi: 10.1007/s00894-016-3198-3. Epub 2017 Jan 7.

Enhanced visible-light response of metal-free doped bulk h-BN as potential efficient photocatalyst: a computational study.

Wang F1,2, Cao Y2, Wei S2, Zhou Y3,4.

Author information

1
State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu, 610500, China.
2
The Center of New Energy Materials and Technology, School of Materials Science and Engineering, Southwest Petroleum University, Chengdu, 610500, China.
3
State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu, 610500, China. yzhou@swpu.edu.cn.
4
The Center of New Energy Materials and Technology, School of Materials Science and Engineering, Southwest Petroleum University, Chengdu, 610500, China. yzhou@swpu.edu.cn.

Abstract

We have provided a straightforward route to screen a series of metal-free doped bulk h-BN as potential visible-light 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. Graphical Abstract The mechanisms of the enhanced visible-light response of metal-free doped bulk h-BN.

KEYWORDS:

Bulk h-BN; First principle calculation; Metal free doping; Visible-light response

PMID:
28064373
DOI:
10.1007/s00894-016-3198-3

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