| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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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 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 |
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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.
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Received: 09 May 2021
Revised: 04 July 2021
Accepted manuscript online: 30 July 2021
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PACS:
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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73.22.-f
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(Electronic structure of nanoscale materials and related systems)
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88.40.H-
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(Solar cells (photovoltaics))
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| Fund: 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). |
Corresponding Authors:
Xianqi Dai
E-mail: xqdai@htu.cn
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Cite this article:
Dong Wei(魏东), Yi Li(李依), Zhen Feng(冯振), Gaofu Guo(郭高甫), Yaqiang Ma(马亚强), Heng Yu(余恒), Qingqing Luo(骆晴晴), Yanan Tang(唐亚楠), and Xianqi Dai(戴宪起) Electronic and optical properties of 3N-doped graphdiyne/MoS2 heterostructures tuned by biaxial strain and external electric field 2021 Chin. Phys. B 30 117103
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