| Cite this article as: Liu Hui-Bin,Liu Pin-Yan,Chen Si-Yu,Li Xin-Yue,Zhang Zhen,Zhang Meng. Computational investigation of structures and properties of graphene- borophene coplanar heterojunction [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 012003 (in Chinese) |
| Computational investigation of structures and properties of graphene- borophene coplanar heterojunction |
| Hits 145 Download times 31 Received:April 16, 2023 Revised:May 07, 2023 |
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| DOI
10.19855/j.1000-0364.2025.012003 |
| Key Words
Borophene, Graphene, Heterojunction, Density functional theory |
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| Abstract
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| The feasibility, structure and properties of coplanar heterostructures constructed from graphene and boron are systematically studied by using density functional theory. By calculating the system's energy, we identify the most stable two-dimensional heterojunction with various configurations and analyze its construction mode, electrical, and optical properties in detail. Our results reveal that the graphene-χ3 borophene heterojunction can be stabilized when the carbon six-membered ring and boron five-membered ring are in a head-to-head combination at the interface. Further analysis of the charge transfer and density of states indicates the presence of a stable covalent bond between graphene and borophene. Notably, this heterojunction exhibits a zero band gap and metallic properties, making it highly attractive for potential applications. Moreover, we find that the graphene-χ3 borophene heterojunction demonstrates excellent visible light absorption performance, further highlighting its potential for optoelectronic applications. The unique properties of this coplanar heterostructure suggest promising prospects for its utilization in devices such as sensors, photodetectors, and energy harvesting devices. |
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