中国物理B ›› 2021, Vol. 30 ›› Issue (11): 117103-117103.doi: 10.1088/1674-1056/ac1927

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Electronic and optical properties of 3N-doped graphdiyne/MoS2 heterostructures tuned by biaxial strain and external electric field

Dong Wei(魏东)1, Yi Li(李依)1, Zhen Feng(冯振)1,2, Gaofu Guo(郭高甫)1, Yaqiang Ma(马亚强)1, Heng Yu(余恒)1, Qingqing Luo(骆晴晴)1, Yanan Tang(唐亚楠)3, and Xianqi Dai(戴宪起)1,†   

  1. 1 School of Physics, Henan Normal University, Xinxiang 453007, China;
    2 School of Materials Science and Engineering, Henan Engineering Research Center for Modification Technology of Metal Materials, Henan Institute of Technology, Xinxiang 453000, China;
    3 School of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou 450044, China
  • 收稿日期:2021-05-09 修回日期:2021-07-04 接受日期:2021-07-30 出版日期:2021-10-13 发布日期:2021-11-03
  • 通讯作者: Xianqi Dai E-mail:xqdai@htu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 62074053 and 61674053), the Natural Science Foundation of Henan Province, China (Grant No. 202300410237), the Program for Science & Technology Innovation Talents in Universities of Henan Province, China (Grant No. 18HASTIT030), and the Fund from Henan Overseas Expertise Introduction Center for Discipline Innovation (Grant No. CXJD2019005).

Electronic and optical properties of 3N-doped graphdiyne/MoS2 heterostructures tuned by biaxial strain and external electric field

Dong Wei(魏东)1, Yi Li(李依)1, Zhen Feng(冯振)1,2, Gaofu Guo(郭高甫)1, Yaqiang Ma(马亚强)1, Heng Yu(余恒)1, Qingqing Luo(骆晴晴)1, Yanan Tang(唐亚楠)3, and Xianqi Dai(戴宪起)1,†   

  1. 1 School of Physics, Henan Normal University, Xinxiang 453007, China;
    2 School of Materials Science and Engineering, Henan Engineering Research Center for Modification Technology of Metal Materials, Henan Institute of Technology, Xinxiang 453000, China;
    3 School of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou 450044, China
  • Received:2021-05-09 Revised:2021-07-04 Accepted:2021-07-30 Online:2021-10-13 Published:2021-11-03
  • Contact: Xianqi Dai E-mail:xqdai@htu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 62074053 and 61674053), the Natural Science Foundation of Henan Province, China (Grant No. 202300410237), the Program for Science & Technology Innovation Talents in Universities of Henan Province, China (Grant No. 18HASTIT030), and the Fund from Henan Overseas Expertise Introduction Center for Discipline Innovation (Grant No. CXJD2019005).

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摘要： The construction of van der Waals (vdW) heterostructures by stacking different two-dimensional layered materials have been recognised as an effective strategy to obtain the desired properties. The 3N-doped graphdiyne (N-GY) has been successfully synthesized in the laboratory. It could be assembled into a supercapacitor and can be used for tensile energy storage. However, the flat band and wide forbidden bands could hinder its application of N-GY layer in optoelectronic and nanoelectronic devices. In order to extend the application of N-GY layer in electronic devices, MoS2 was selected to construct an N-GY/MoS2 heterostructure due to its good electronic and optical properties. The N-GY/MoS2 heterostructure has an optical absorption range from the visible to ultraviolet with a absorption coefficient of 105 cm-1. The N-GY/MoS2 heterostructure exhibits a type-Ⅱ band alignment allows the electron-hole to be located on N-GY and MoS2 respectively, which can further reduce the electron-hole complexation to increase exciton lifetime. The power conversion efficiency of N-GY/MoS2 heterostructure is up to 17.77%, indicating it is a promising candidate material for solar cells. In addition, the external electric field and biaxial strain could effectively tune the electronic structure. Our results provide a theoretical support for the design and application of N-GY/MoS2 vdW heterostructures in semiconductor sensors and photovoltaic devices.

关键词: two-dimensional layer materials, heterostructures, electronic structure, power conversion efficiency

Abstract: The construction of van der Waals (vdW) heterostructures by stacking different two-dimensional layered materials have been recognised as an effective strategy to obtain the desired properties. The 3N-doped graphdiyne (N-GY) has been successfully synthesized in the laboratory. It could be assembled into a supercapacitor and can be used for tensile energy storage. However, the flat band and wide forbidden bands could hinder its application of N-GY layer in optoelectronic and nanoelectronic devices. In order to extend the application of N-GY layer in electronic devices, MoS2 was selected to construct an N-GY/MoS2 heterostructure due to its good electronic and optical properties. The N-GY/MoS2 heterostructure has an optical absorption range from the visible to ultraviolet with a absorption coefficient of 105 cm-1. The N-GY/MoS2 heterostructure exhibits a type-Ⅱ band alignment allows the electron-hole to be located on N-GY and MoS2 respectively, which can further reduce the electron-hole complexation to increase exciton lifetime. The power conversion efficiency of N-GY/MoS2 heterostructure is up to 17.77%, indicating it is a promising candidate material for solar cells. In addition, the external electric field and biaxial strain could effectively tune the electronic structure. Our results provide a theoretical support for the design and application of N-GY/MoS2 vdW heterostructures in semiconductor sensors and photovoltaic devices.

Key words: two-dimensional layer materials, heterostructures, electronic structure, power conversion efficiency

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

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73.22.-f (Electronic structure of nanoscale materials and related systems) 88.40.H- (Solar cells (photovoltaics))