中国物理B ›› 2016, Vol. 25 ›› Issue (10): 107101-107101.doi: 10.1088/1674-1056/25/10/107101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Electronic structures and edge effects of Ga2S2 nanoribbons

Bao-Ji Wang(王宝基), Xiao-Hua Li(李晓华), Li-Wei Zhang(张利伟), Guo-Dong Wang(王国东), San-Hang Ke(柯三黄)   

  1. 1 School of Physics and Electronic Information Engineering, Henan Polytechnic University, Jiaozuo 454000, China;
    2 MOE Key Labortoray of Microstructured Materials, School of Physics Science and Engineering, Tonji University, Shanghai 200092, China;
    3 Beijing Computational Science Research Center, Beijing 100094, China
  • 收稿日期:2016-02-17 修回日期:2016-06-21 出版日期:2016-10-05 发布日期:2016-10-05
  • 通讯作者: San-Hang Ke E-mail:shke@tongji.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11174220 and 11374226), the Key Scientific Research Project of the Henan Institutions of Higher Learning (Grant No. 16A140009), the Program for Innovative Research Team of Henan Polytechnic University (Grant Nos. T2015-3 and T2016-2), and the Doctoral Foundation of Henan Polytechnic University (Grant No. B2015-46).

Electronic structures and edge effects of Ga2S2 nanoribbons

Bao-Ji Wang(王宝基)1, Xiao-Hua Li(李晓华)1, Li-Wei Zhang(张利伟)1, Guo-Dong Wang(王国东)1, San-Hang Ke(柯三黄)2,3   

  1. 1 School of Physics and Electronic Information Engineering, Henan Polytechnic University, Jiaozuo 454000, China;
    2 MOE Key Labortoray of Microstructured Materials, School of Physics Science and Engineering, Tonji University, Shanghai 200092, China;
    3 Beijing Computational Science Research Center, Beijing 100094, China
  • Received:2016-02-17 Revised:2016-06-21 Online:2016-10-05 Published:2016-10-05
  • Contact: San-Hang Ke E-mail:shke@tongji.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11174220 and 11374226), the Key Scientific Research Project of the Henan Institutions of Higher Learning (Grant No. 16A140009), the Program for Innovative Research Team of Henan Polytechnic University (Grant Nos. T2015-3 and T2016-2), and the Doctoral Foundation of Henan Polytechnic University (Grant No. B2015-46).

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摘要： Ab initio density functional theory calculations are carried out to predict the electronic properties and relative stability of gallium sulfide nanoribbons (Ga2S2-NRs) with either zigzag- or armchair-terminated edges. It is found that the electronic properties of the nanoribbons are very sensitive to the edge structure. The zigzag nanoribbons (Ga2S2-ZNRs) are ferromagnetic (FM) metallic with spin-polarized edge states regardless of the H-passivation, whereas the bare armchair ones (Ga2S2-ANRs) are semiconducting with an indirect band gap. This band gap exhibits an oscillation behavior as the width increases and finally converges to a constant value. Similar behavior is also found in H-saturated Ga2S2-ANRs, although the band gap converges to a larger value. The relative stabilities of the bare ANRs and ZNRs are investigated by calculating their binding energies. It is found that for a similar width the ANRs are more stable than the ZNRs, and both are more stable than some Ga2S2 nanoclusters with stable configurations.

关键词: density functional theory, Ga2S2 nanoribbon, electronic structure, edge effect

Abstract: Ab initio density functional theory calculations are carried out to predict the electronic properties and relative stability of gallium sulfide nanoribbons (Ga2S2-NRs) with either zigzag- or armchair-terminated edges. It is found that the electronic properties of the nanoribbons are very sensitive to the edge structure. The zigzag nanoribbons (Ga2S2-ZNRs) are ferromagnetic (FM) metallic with spin-polarized edge states regardless of the H-passivation, whereas the bare armchair ones (Ga2S2-ANRs) are semiconducting with an indirect band gap. This band gap exhibits an oscillation behavior as the width increases and finally converges to a constant value. Similar behavior is also found in H-saturated Ga2S2-ANRs, although the band gap converges to a larger value. The relative stabilities of the bare ANRs and ZNRs are investigated by calculating their binding energies. It is found that for a similar width the ANRs are more stable than the ZNRs, and both are more stable than some Ga2S2 nanoclusters with stable configurations.

Key words: density functional theory, Ga2S2 nanoribbon, electronic structure, edge effect

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
73.20.At (Surface states, band structure, electron density of states) 73.21.Ac (Multilayers) 74.20.Pq (Electronic structure calculations)