Volume 127, Number 6, September 2019
|Number of page(s)||7|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||08 November 2019|
First-principles insights of electronic and optical properties of F-doped hexagonal boron nitride nanosheets for photo-catalytic water splitting
1 School of Physics, State Key Laboratory of Crystal Materials, Shandong University - Jinan 250100, PRC
2 R&D center of lubricating and protecting materials, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences - Lanzhou 730000, PRC
3 Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences Beijing 100049, PRC
Received: 24 August 2019
Accepted: 24 September 2019
Two-dimensional hexagonal boron nitride nanosheets (h-BNNSs) have a wide band-gap of over 6.0 eV, which makes them pervious to visible light. In the current report, based on first-principles calculations, we demonstrate that h-BNNS bi-layers can be converted to visible light absorption materials through band-gap tuning carried out by fluorine (F) doping. Bi-layer structures with different F doping ratios can be formed via van der Waals interaction, whose band-gaps are greatly reduced comparing with those of pure h-BNNS bi-layers and isolated h-BN mono-layers. Furthermore, the optical absorption of F-doped h-BNNS bi-layers is observably enhanced in the ultraviolet-visible light range, which makes F-doped h-BNNS bi-layers potential metal-free visible-light–driven photo-catalyst for water splitting.
PACS: 73.20.At – Surface states, band structure, electron density of states / 74.25.Gz – Optical properties / 31.15.E- – Density-functional theory
© EPLA, 2019
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