中国物理B ›› 2023, Vol. 32 ›› Issue (7): 77301-077301.doi: 10.1088/1674-1056/acac10

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Diamond/c-BN van der Waals heterostructure with modulated electronic structures

Su-Na Jia(贾素娜)1, Gao-Xian Li(李高贤)1, Nan Gao(高楠)1,2,†, Shao-Heng Cheng(成绍恒)1,2,‡, and Hong-Dong Li(李红东)1,2,§   

  1. 1 State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China;
    2 Shenzhen Research Institute, Jilin University, Shenzhen 518057, China
  • 收稿日期:2022-10-04 修回日期:2022-12-12 接受日期:2022-12-16 出版日期:2023-06-15 发布日期:2023-06-28
  • 通讯作者: Nan Gao, Shao-Heng Cheng, Hong-Dong Li E-mail:gaon@jlu.edu.cn;chengshaoheng@jlu.edu.cn;hdli@jlu.edu.cn
  • 基金资助:
    Project supported by the Key-Area Research and Development Program of Guangdong Province, China (Grant No. 2020B0101690001) and the National Natural Science Foundation of China (Grant Nos. 51972135 and 52172044).

Diamond/c-BN van der Waals heterostructure with modulated electronic structures

Su-Na Jia(贾素娜)1, Gao-Xian Li(李高贤)1, Nan Gao(高楠)1,2,†, Shao-Heng Cheng(成绍恒)1,2,‡, and Hong-Dong Li(李红东)1,2,§   

  1. 1 State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China;
    2 Shenzhen Research Institute, Jilin University, Shenzhen 518057, China
  • Received:2022-10-04 Revised:2022-12-12 Accepted:2022-12-16 Online:2023-06-15 Published:2023-06-28
  • Contact: Nan Gao, Shao-Heng Cheng, Hong-Dong Li E-mail:gaon@jlu.edu.cn;chengshaoheng@jlu.edu.cn;hdli@jlu.edu.cn
  • Supported by:
    Project supported by the Key-Area Research and Development Program of Guangdong Province, China (Grant No. 2020B0101690001) and the National Natural Science Foundation of China (Grant Nos. 51972135 and 52172044).

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摘要： The structural and electronic properties of (100), (110), and (111) diamond/cubic boron nitride (c-BN) heterostructures are systematically investigated by first principles calculation. The interface between diamond and c-BN shows the weak van der Waals interactions, which is confirmed by the interface distance and interface binding energy. The diamond/c-BN structures are the direct bandgap semiconductors with moderate bandgap values ranging from 0.647 eV to 2.948 eV. This work helps to promote the application of diamond in electronic and optoelectronic devices.

关键词: diamond, cubic boron nitride, heterointerface, first principles calculation

Abstract: The structural and electronic properties of (100), (110), and (111) diamond/cubic boron nitride (c-BN) heterostructures are systematically investigated by first principles calculation. The interface between diamond and c-BN shows the weak van der Waals interactions, which is confirmed by the interface distance and interface binding energy. The diamond/c-BN structures are the direct bandgap semiconductors with moderate bandgap values ranging from 0.647 eV to 2.948 eV. This work helps to promote the application of diamond in electronic and optoelectronic devices.

Key words: diamond, cubic boron nitride, heterointerface, first principles calculation

中图分类号:  (Electron states at surfaces and interfaces)

  • 73.20.-r
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 81.05.uj (Diamond/nanocarbon composites)