期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 163, 期 -, 页码 209-217出版社
ELSEVIER
DOI: 10.1016/j.commatsci.2019.03.042
关键词
Violet phosphorus monolayer; Isoelectronic doping; Electronic structure; Photocatalytic; Hybrid DFT
资金
- Project of Guangdong Baiyun University [2017BYKY29]
- Guangdong Province Key Laboratory of Computational Science at the Sun Yat-sen University [2018015]
- High-Level Talent Start-Up Research Project of Foshan University [Gg040934]
- National Natural Science Foundation of China [51572190, 11247224]
- Key Program of Tianjin Natural Science Foundation [11JCZDJC22100]
- NSFC [11747108, 11747090]
t A systematic theoretically study is performed for violet phosphorus monolayer nanosheet with the objective of improving its photocatalytic activity in water splitting under visible light by isoelectronic elements (N, As, Sb, and Bi) doping and strain engineering. The results show that compared with N-, As-, and Sb-doping, the introduced Bi impurity can effectively enhance visible light absorption efficiency. By applying an in-layer strain for Bi-doping violet phosphorene, the modulation of band edges further narrows the band gap. In particular, for compressive strain, the absorption extends into the overall visible region, greatly increasing the visible light absorption efficiency, which could be attributed to the significant reduced band gap and highly dispersive electronic states around the topmost valence band. Moreover, the band alignments for Bi-doped violet phosphorus monolayer are well positioned for the feasibility of both photo-oxidation and photo-reduction of water within the range of 0 to -3% biaxial strains and 0 to -7% uniaxial strains. Hence, compressive strained Bidoped violet phosphorus monolayer can be a promising metal-free photocatalyst for water splitting owing to its improved visible light activity as well as the high carrier mobility.
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