Volume 129, Number 3, February 2020
|Number of page(s)||6|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||26 February 2020|
Regulating the electronic and optic properties of hexagonal boron nitride nanosheets via phosphorus doping
1 School of Physics, State Key Laboratory of Crystal Materials, Shandong University - Jinan Shandong 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
4 Center for Optics Research and Engineering (CORE), Key Laboratory of Laser and Infrared System of Ministry of Education, Shandong University - Qingdao, Shandong 266237, PRC
Received: 9 December 2019
Accepted: 10 February 2020
The application of hexagonal boron nitride nanosheets (h-BNNSs) in electronical and optical fields is limited due to their wide band gap. In this letter, we report a first-principles study on the electronic and optic properties of phosphorus (P) functionalized h-BNNSs. The results show that the introduction of P atoms leads to a valid modification of h-BNNS band structure which can reduce the width of band gap from 4.643 eV to 0.824 eV. The transformation from insulator to semiconductor of h-BNNSs is achieved through this band width regulation, and all P-doped h-BNNSs exhibit an active response to the visible light. In particular, with the increase in the number of doped P atoms, the absorption wavelength range can cover the whole visible region. In terms of the analysis of electronic structures and absorption spectra of the P-doped h-BNNSs, an enhancement mechanism of the visible-light response for the effect of the introduction of P atoms is proposed. It is expected that P-doped h-BNNSs could be used as potential metal-free efficient visible-light–driven photocatalysts.
PACS: 73.20.At – Surface states, band structure, electron density of states / 74.25.Gz – Optical properties / 31.15.E- – Density-functional theory
© EPLA, 2020
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