中国物理B ›› 2024, Vol. 33 ›› Issue (12): 128501-128501.doi: 10.1088/1674-1056/ad8071

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Quantum-mechanical understanding on structure dependence of image potentials of single-walled boron nitride nanotubes

Yu Zhang(张煜)1,2,†, Zhiman Zhang(张芷蔓)1,†, Weiliang Wang(王伟良)3, Shaolin Zhang(张绍林)1,2, and Haiming Huang(黄海鸣)1,2,‡   

  1. 1 Solid State Physics & Material Research Laboratory, School of Physics and Materials Science, Guangzhou University, Guangzhou 510006, China;
    2 Research Center for Advanced Information Materials (CAIM), Huangpu Research and Graduate School of Guangzhou University, Guangzhou 510555, China;
    3 School of Physics, Guangdong Province Key Laboratory of Display Material and Technology, Center for Neutron Science and Technology, Sun Yat-sen University, Guangzhou 510275, China
  • 收稿日期:2024-07-18 修回日期:2024-09-25 接受日期:2024-09-27 出版日期:2024-12-15 发布日期:2024-11-12
  • 通讯作者: Haiming Huang E-mail:huanghm@gzhu.edu.cn
  • 基金资助:
    The authors acknowledge the financial support from the National Natural Science Foundation of China (Grant Nos. 12004083 and 51972069), the Science and Technology Projects in Guangzhou (Grant Nos. 202102020350 and 202102010470), the National Key R&D Program of China (Grant No. 2016YFB0200800), the Opening Project of Joint Laboratory for Planetary Science and Supercomputing (Grant No. CSYYGS-QT-2024-14), the Key-Area Research and Development Program of Guangdong Province (Grant No. 2019B030330001), the College Students Innovation and Entrepreneurship Training Program of Guangdong Province (Grant No. S202311078133), Key Discipline of Materials Science and Engineering, Bureau of Education of Guangzhou (Grant No. 202255464), the National Supercomputer Center in Guangzhou, the National Supercomputing Center in Chengdu, and the Network Center of Guangzhou University.

Quantum-mechanical understanding on structure dependence of image potentials of single-walled boron nitride nanotubes

Yu Zhang(张煜)1,2,†, Zhiman Zhang(张芷蔓)1,†, Weiliang Wang(王伟良)3, Shaolin Zhang(张绍林)1,2, and Haiming Huang(黄海鸣)1,2,‡   

  1. 1 Solid State Physics & Material Research Laboratory, School of Physics and Materials Science, Guangzhou University, Guangzhou 510006, China;
    2 Research Center for Advanced Information Materials (CAIM), Huangpu Research and Graduate School of Guangzhou University, Guangzhou 510555, China;
    3 School of Physics, Guangdong Province Key Laboratory of Display Material and Technology, Center for Neutron Science and Technology, Sun Yat-sen University, Guangzhou 510275, China
  • Received:2024-07-18 Revised:2024-09-25 Accepted:2024-09-27 Online:2024-12-15 Published:2024-11-12
  • Contact: Haiming Huang E-mail:huanghm@gzhu.edu.cn
  • Supported by:
    The authors acknowledge the financial support from the National Natural Science Foundation of China (Grant Nos. 12004083 and 51972069), the Science and Technology Projects in Guangzhou (Grant Nos. 202102020350 and 202102010470), the National Key R&D Program of China (Grant No. 2016YFB0200800), the Opening Project of Joint Laboratory for Planetary Science and Supercomputing (Grant No. CSYYGS-QT-2024-14), the Key-Area Research and Development Program of Guangdong Province (Grant No. 2019B030330001), the College Students Innovation and Entrepreneurship Training Program of Guangdong Province (Grant No. S202311078133), Key Discipline of Materials Science and Engineering, Bureau of Education of Guangzhou (Grant No. 202255464), the National Supercomputer Center in Guangzhou, the National Supercomputing Center in Chengdu, and the Network Center of Guangzhou University.

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摘要： The recent discovery of field emission devices based on one-dimensional nanostructures has attracted much interest in emerging applications on next-generation flat panel displays, molecule-based sensors, and so forth. To achieve a comprehensive understanding of surface potentials at the nano-emitters during the tunneling process, in this study we systematically investigated the image potentials of single-walled boron nitride nanotubes with different edges, diameters and lengths in the frame of a composite first-principles calculation. The image potentials of zigzag single-walled boron nitride nanotubes are found to be dependent on the non-equivalent sides. Only the image potentials of isolated armchair single-walled boron nitride nanotube can be well fitted with the image potential of an ideal metal sphere of a size comparable to the tube diameter. On the contrary, the image potentials of zigzag and grounded armchair single-walled boron nitride nanotubes exhibit a strong length-dependence characteristic and are significantly different from that of an ideal metal sphere, which originates from the significant axial symmetry breaking of induced charge at the tip for the long tube. The correlation between the testing electron and electronic structure of single-walled boron nitride nanotube has also been discussed.

关键词: boron nitride nanotubes, quantum chemistry, image potentials, structure dependence

Abstract: The recent discovery of field emission devices based on one-dimensional nanostructures has attracted much interest in emerging applications on next-generation flat panel displays, molecule-based sensors, and so forth. To achieve a comprehensive understanding of surface potentials at the nano-emitters during the tunneling process, in this study we systematically investigated the image potentials of single-walled boron nitride nanotubes with different edges, diameters and lengths in the frame of a composite first-principles calculation. The image potentials of zigzag single-walled boron nitride nanotubes are found to be dependent on the non-equivalent sides. Only the image potentials of isolated armchair single-walled boron nitride nanotube can be well fitted with the image potential of an ideal metal sphere of a size comparable to the tube diameter. On the contrary, the image potentials of zigzag and grounded armchair single-walled boron nitride nanotubes exhibit a strong length-dependence characteristic and are significantly different from that of an ideal metal sphere, which originates from the significant axial symmetry breaking of induced charge at the tip for the long tube. The correlation between the testing electron and electronic structure of single-walled boron nitride nanotube has also been discussed.

Key words: boron nitride nanotubes, quantum chemistry, image potentials, structure dependence

中图分类号:  (Field emitters and arrays, cold electron emitters)

  • 85.45.Db
73.63.Fg (Nanotubes) 73.22.-f (Electronic structure of nanoscale materials and related systems) 85.30.Hi (Surface barrier, boundary, and point contact devices)