中国物理B ›› 2025, Vol. 34 ›› Issue (3): 37304-037304.doi: 10.1088/1674-1056/adacd3

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Electronic structure and carrier mobility of BSb nanotubes

Lantian Xue(薛岚天)1,2, Chennan Song(宋晨楠)2, Miaomiao Jian(见苗苗)1,2,†, Qiang Xu(许强)2,‡, Yuhao Fu(付钰豪)1,2, Pengyue Gao(高朋越)2,§, and Yu Xie(谢禹)2,3   

  1. 1 State Key Laboratory of High Pressure and Superhard Materials, College of Physics, Jilin University, Changchun 130012, China;
    2 Key Laboratory of Material Simulation Methods & Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, China;
    3 Key Laboratory of Physics and Technology for Advanced Batteries of Ministry of Education, College of Physics, Jilin University, Changchun 130012, China
  • 收稿日期:2024-12-31 修回日期:2025-01-20 接受日期:2025-01-22 出版日期:2025-03-15 发布日期:2025-03-15
  • 通讯作者: Miaomiao Jian, Qiang Xu, Pengyue Gao E-mail:mmjian424@gmail.com;xq@calypso.cn;gpy@calypso.cn
  • 基金资助:
    Project supported by the National Key R&D Program of China (Grant Nos. 2022YFA1402503, 2023YFA1406200, and 2023YFB3003001), the National Natural Science Foundation of China (Grant Nos. 12074138 and 12047530), the Interdisciplinary Integration and Innovation Project of JLU, Fundamental Research Funds for the Central Universities, and the Program for JLU Science and Technology Innovative Research Team (JLUSTIRT).

Electronic structure and carrier mobility of BSb nanotubes

Lantian Xue(薛岚天)1,2, Chennan Song(宋晨楠)2, Miaomiao Jian(见苗苗)1,2,†, Qiang Xu(许强)2,‡, Yuhao Fu(付钰豪)1,2, Pengyue Gao(高朋越)2,§, and Yu Xie(谢禹)2,3   

  1. 1 State Key Laboratory of High Pressure and Superhard Materials, College of Physics, Jilin University, Changchun 130012, China;
    2 Key Laboratory of Material Simulation Methods & Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, China;
    3 Key Laboratory of Physics and Technology for Advanced Batteries of Ministry of Education, College of Physics, Jilin University, Changchun 130012, China
  • Received:2024-12-31 Revised:2025-01-20 Accepted:2025-01-22 Online:2025-03-15 Published:2025-03-15
  • Contact: Miaomiao Jian, Qiang Xu, Pengyue Gao E-mail:mmjian424@gmail.com;xq@calypso.cn;gpy@calypso.cn
  • Supported by:
    Project supported by the National Key R&D Program of China (Grant Nos. 2022YFA1402503, 2023YFA1406200, and 2023YFB3003001), the National Natural Science Foundation of China (Grant Nos. 12074138 and 12047530), the Interdisciplinary Integration and Innovation Project of JLU, Fundamental Research Funds for the Central Universities, and the Program for JLU Science and Technology Innovative Research Team (JLUSTIRT).

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摘要： High-mobility semiconductor nanotubes have demonstrated great potential for applications in high-speed transistors, single-charge detection, and memory devices. Here we systematically investigated the electronic properties of single-walled boron antimonide (BSb) nanotubes using first-principles calculations. We observed that rolling the hexagonal boron antimonide monolayer into armchair (ANT) and zigzag (ZNT) nanotubes induces compression and wrinkling effects, significantly modifying the band structures and carrier mobilities through band folding and $\pi^*$-$\sigma^*$ hybridization. As the chiral index increases, the band gap and carrier mobility of ANTs decrease monotonically, where electron mobility consistently exceeds hole mobility. In contrast, ZNTs exhibit a more complex trend: the band gap first increases and then decreases, and the carrier mobility displays oscillatory behavior. In particular, both ANTs and ZNTs could exhibit significantly higher carrier mobilities compared to hexagonal monolayer and zinc-blende BSb, reaching $10^3$-$10^7$ cm$^2\cdot$V$^{-1}\cdot$s$^{-1}$. Our findings highlight strong curvature-induced modifications in the electronic properties of single-walled BSb nanotubes, demonstrating the latter as a promising candidate for high-performance electronic devices.

关键词: ab initio calculations, nanotubes, electronic structure, carrier mobility

Abstract: High-mobility semiconductor nanotubes have demonstrated great potential for applications in high-speed transistors, single-charge detection, and memory devices. Here we systematically investigated the electronic properties of single-walled boron antimonide (BSb) nanotubes using first-principles calculations. We observed that rolling the hexagonal boron antimonide monolayer into armchair (ANT) and zigzag (ZNT) nanotubes induces compression and wrinkling effects, significantly modifying the band structures and carrier mobilities through band folding and $\pi^*$-$\sigma^*$ hybridization. As the chiral index increases, the band gap and carrier mobility of ANTs decrease monotonically, where electron mobility consistently exceeds hole mobility. In contrast, ZNTs exhibit a more complex trend: the band gap first increases and then decreases, and the carrier mobility displays oscillatory behavior. In particular, both ANTs and ZNTs could exhibit significantly higher carrier mobilities compared to hexagonal monolayer and zinc-blende BSb, reaching $10^3$-$10^7$ cm$^2\cdot$V$^{-1}\cdot$s$^{-1}$. Our findings highlight strong curvature-induced modifications in the electronic properties of single-walled BSb nanotubes, demonstrating the latter as a promising candidate for high-performance electronic devices.

Key words: ab initio calculations, nanotubes, electronic structure, carrier mobility

中图分类号:  (Nanotubes)

  • 73.63.Fg
61.46.Fg (Nanotubes) 51.50.+v (Electrical properties) 91.60.Tn (Transport properties)