Electronic structures and edge effects of Ga2S2 nanoribbons

doi:10.1088/1674-1056/25/10/107101

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 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 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).

摘要/Abstract

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)

王宝基, 李晓华, 张利伟, 王国东, 柯三黄. Electronic structures and edge effects of Ga₂S₂ nanoribbons[J]. 中国物理B, 2016, 25(10): 107101-107101.

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). Electronic structures and edge effects of Ga₂S₂ nanoribbons[J]. Chin. Phys. B, 2016, 25(10): 107101-107101.

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Electronic structures and edge effects of Ga₂S₂ nanoribbons

Electronic structures and edge effects of Ga₂S₂ nanoribbons

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