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Chin. Phys. B, 2022, Vol. 31(9): 097301    DOI: 10.1088/1674-1056/ac6b2a

Hexagonal boron phosphide and boron arsenide van der Waals heterostructure as high-efficiency solar cell

Yi Li(李依)1, Dong Wei(魏东)2, Gaofu Guo(郭高甫)2, Gao Zhao(赵高)1, Yanan Tang(唐亚楠)1,†, and Xianqi Dai(戴宪起)2,‡
1 School of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou 450044, China;
2 School of Physics, Henan Normal University, Xinxiang 453007, China
Abstract  The rapid development of two-dimensional (2D) materials offers new opportunities for 2D ultra-thin excitonic solar cells (XSCs). The construction of van der Waals heterostructure (vdWH) is a recognised and effective method of integrating the properties of single-layer 2D materials, creating particularly superior performance. Here, the prospects of h-BP/h-BAs vdW heterostructures in 2D excitonic solar cells are assessed. We systematically investigate the electronic properties and optical properties of heterogeneous structures by using the density functional theory (DFT) and first-principles calculations. The results indicate that the heterogeneous structure has good optoelectronic properties, such as a suitable direct bandgap and excellent optical absorption properties. The calculation of the phonon spectrum also confirms the well-defined kinetic stability of the heterstructure. We design the heterogeneous structure as a model for solar cells, and calculate its solar cell power conversion efficiency which reaches up to 16.51% and is higher than the highest efficiency reported in organic solar cells (11.7%). Our work illustrates the potential of h-BP/h-BAs heterostructure as a candidate for high-efficiency 2D excitonic solar cells.
Keywords:  h-BP      h-BAs      two-dimensional heterostructure      solar cell  
Received:  11 March 2022      Revised:  13 April 2022      Accepted manuscript online:  28 April 2022
PACS:  73.20.At (Surface states, band structure, electron density of states)  
  73.22.-f (Electronic structure of nanoscale materials and related systems)  
  73.40.Kp (III-V semiconductor-to-semiconductor contacts, p-n junctions, and heterojunctions)  
  73.40.Cg (Contact resistance, contact potential)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 62074053), the Natural Science Foundation of Henan Province, China (Grant Nos. 202300410237 and 222300420587), the Program for Science & Technology Innovation Talents in Universities of Henan Province, China (Grant No. 18HASTIT030), the Henan Overseas Expertise Introduction Center for Discipline Innovation, China (Grant No. CXJD2019005), the High Performance Computing Center of Henan Normal University, China, and the Aid Program for Science and Technology Innovative Research Team of Zhengzhou Normal University, China.
Corresponding Authors:  Yanan Tang, Xianqi Dai     E-mail:;

Cite this article: 

Yi Li(李依), Dong Wei(魏东), Gaofu Guo(郭高甫), Gao Zhao(赵高), Yanan Tang(唐亚楠), and Xianqi Dai(戴宪起) Hexagonal boron phosphide and boron arsenide van der Waals heterostructure as high-efficiency solar cell 2022 Chin. Phys. B 31 097301

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