中国物理B ›› 2023, Vol. 32 ›› Issue (2): 27104-027104.doi: 10.1088/1674-1056/ac9469

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Blue phosphorene/MoSi2N4 van der Waals type-II heterostructure: Highly efficient bifunctional materials for photocatalytics and photovoltaics

Xiaohua Li(李晓华)1, Baoji Wang(王宝基)1,†, and Sanhuang Ke(柯三黄)2   

  1. 1 School of Physics and Electronic Information Engineering, Henan Polytechnic University, Jiaozuo 454000, China;
    2 MOE Key Laboratory of Microstructured Materials, School of Physics Science and Engineering, Tongji University, Shanghai 200092, China
  • 收稿日期:2022-04-19 修回日期:2022-08-07 接受日期:2022-09-23 出版日期:2023-01-10 发布日期:2023-01-31
  • 通讯作者: Baoji Wang E-mail:wbj@hpu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 11374226), the Fundamental Research Funds for the Universities of Henan Province of China (Grant No. NSFRF200331), the Foundation of Henan Educational Committee (Grant No. 20A140013), as well as by the High-performance Grid Computing Platform of Henan Polytechnic University.

Blue phosphorene/MoSi2N4 van der Waals type-II heterostructure: Highly efficient bifunctional materials for photocatalytics and photovoltaics

Xiaohua Li(李晓华)1, Baoji Wang(王宝基)1,†, and Sanhuang Ke(柯三黄)2   

  1. 1 School of Physics and Electronic Information Engineering, Henan Polytechnic University, Jiaozuo 454000, China;
    2 MOE Key Laboratory of Microstructured Materials, School of Physics Science and Engineering, Tongji University, Shanghai 200092, China
  • Received:2022-04-19 Revised:2022-08-07 Accepted:2022-09-23 Online:2023-01-10 Published:2023-01-31
  • Contact: Baoji Wang E-mail:wbj@hpu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 11374226), the Fundamental Research Funds for the Universities of Henan Province of China (Grant No. NSFRF200331), the Foundation of Henan Educational Committee (Grant No. 20A140013), as well as by the High-performance Grid Computing Platform of Henan Polytechnic University.

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摘要： Converting solar energy into electric power or hydrogen fuel is a promising means to obtain renewable green energy. Here, we design a two-dimensional blue phosphorene (BlueP)/MoSi$_2$N$_4$ van der Waals heterostructure (vdWH) and investigate its potential application in photocatalysis and photovoltaics using first-principles calculations. We find that the BlueP/MoSi$_2$N$_4$ vdWH possesses type-II band structure with a large build-in electric field, thus endowing it with a potential ability to separate photogenerated electron-hole pairs. The calculated band-edge positions show that the heterostructure is a very promising water-splitting photocatalyst. Its solar-to-hydrogen efficiency ($\eta_{ \text{STH}}$) can reach up to 15.8%, which is quite promising for commercial applications. Furthermore, the BlueP/MoSi$_2$N$_4$ vdWH shows remarkably light absorption capacity and distinguished maximum power conversion efficiency ($\eta_{\text{PCE}}$) up to 10.61%. Remarkably, its $\eta_{\text{PCE}}$ can be further enhanced by the external strain: the $\eta_{\text{PCE}}$ of 21.20% can be obtained under a 4% tensile strain. Finally, we determine that adjusting the number of the BlueP sublayer is another effective method to modulate the band gaps and band alignments of the heterostructures. These theoretical findings indicate that BlueP/MoSi$_2$N$_4$ vdWH is a promising candidate for photocatalyst and photovoltaic device.

关键词: ab initio study, heterostructure, photovoltaic cell, photocatalytic water splitting

Abstract: Converting solar energy into electric power or hydrogen fuel is a promising means to obtain renewable green energy. Here, we design a two-dimensional blue phosphorene (BlueP)/MoSi$_2$N$_4$ van der Waals heterostructure (vdWH) and investigate its potential application in photocatalysis and photovoltaics using first-principles calculations. We find that the BlueP/MoSi$_2$N$_4$ vdWH possesses type-II band structure with a large build-in electric field, thus endowing it with a potential ability to separate photogenerated electron-hole pairs. The calculated band-edge positions show that the heterostructure is a very promising water-splitting photocatalyst. Its solar-to-hydrogen efficiency ($\eta_{ \text{STH}}$) can reach up to 15.8%, which is quite promising for commercial applications. Furthermore, the BlueP/MoSi$_2$N$_4$ vdWH shows remarkably light absorption capacity and distinguished maximum power conversion efficiency ($\eta_{\text{PCE}}$) up to 10.61%. Remarkably, its $\eta_{\text{PCE}}$ can be further enhanced by the external strain: the $\eta_{\text{PCE}}$ of 21.20% can be obtained under a 4% tensile strain. Finally, we determine that adjusting the number of the BlueP sublayer is another effective method to modulate the band gaps and band alignments of the heterostructures. These theoretical findings indicate that BlueP/MoSi$_2$N$_4$ vdWH is a promising candidate for photocatalyst and photovoltaic device.

Key words: ab initio study, heterostructure, photovoltaic cell, photocatalytic water splitting

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
71.20.-b (Electron density of states and band structure of crystalline solids) 71.20.Nr (Semiconductor compounds) 74.78.Fk (Multilayers, superlattices, heterostructures)