中国物理B ›› 2002, Vol. 11 ›› Issue (1): 58-65.doi: 10.1088/1009-1963/11/1/313

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Tight-binding calculation of the electronic states of bulk-terminated GaAs(311)A and B surfaces

唐明生1, 马丙现2, 姚乾凯2, 贾瑜3   

  1. (1)Fundamental and Applied Science Research Institute of Henan, Zhengzhou 450052, China; (2)State Key Laboratory of Materials Physics, Zhengzhou University, Zhengzhou 450052, China; (3)State Key Laboratory of Materials Physics, Zhengzhou University, Zhengzhou 450052, China; Fundamental and Applied Science Research Institute of Henan, Zhengzhou 450052, China
  • 收稿日期:2001-04-23 修回日期:2001-09-05 出版日期:2002-01-12 发布日期:2005-06-12
  • 基金资助:
    Project supported by the Natural Science Foundation of the Education Commission of Henan Province (Grant No. 1999140003), and the Natural Science Foundation of Henan Province, China (Grant No. 99042300).

Tight-binding calculation of the electronic states of bulk-terminated GaAs(311)A and B surfaces

Jia Yu (贾瑜)c, Ma Bing-Xian (马丙现)b, Yao Qian-Kai (姚乾凯)a, Tang Ming-Sheng (唐明生)b   

  1. a State Key Laboratory of Materials Physics, Zhengzhou University, Zhengzhou 450052, China; b Fundamental and Applied Science Research Institute of Henan, Zhengzhou 450052, China
  • Received:2001-04-23 Revised:2001-09-05 Online:2002-01-12 Published:2005-06-12
  • Supported by:
    Project supported by the Natural Science Foundation of the Education Commission of Henan Province (Grant No. 1999140003), and the Natural Science Foundation of Henan Province, China (Grant No. 99042300).

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摘要： We have carried out theoretical investigations on the electronic structure of GaAs(311)A and GaAs(311)B surfaces. The bulk electronic structure of GaAs has been described by the second-neighbour tight-binding formalism and the surface electronic structure was evaluated via an analytic Green function method. First, we present the surface band structure together with the projected bulk band of both Ga-terminated and As-terminated for GaAs(311)A and GaAs(311)B surfaces, respectively. In each case, the number of surface states is determined, and the localized surface features and orbital properties of these surface states along Γ-Y-S-X-Γ high symmetry lines of the surface Brillouin zone are discussed. For the Ga-terminated GaAs(311)A (1×1) surface, we have tested two possible structure models, i.e. "the bridge site" and "the hollow site" models. In comparison with the angle-resolved photoelectron spectroscopy studied recently, the results have shown that the surface electronic states of the hollow site model are in good agreement with the experiments, whereas those of the bridge site model are not. So we have concluded that the hollow site model is favourable for the Ga-terminated GaAs(311) (1×1) surface and the bridge site model should be excluded.

Abstract: We have carried out theoretical investigations on the electronic structure of GaAs(311)A and GaAs(311)B surfaces. The bulk electronic structure of GaAs has been described by the second-neighbour tight-binding formalism and the surface electronic structure was evaluated via an analytic Green function method. First, we present the surface band structure together with the projected bulk band of both Ga-terminated and As-terminated for GaAs(311)A and GaAs(311)B surfaces, respectively. In each case, the number of surface states is determined, and the localized surface features and orbital properties of these surface states along  $\varGamma-Y-S-X-\varGamma$ high symmetry lines of the surface Brillouin zone are discussed. For the Ga-terminated GaAs(311)A (1×1) surface, we have tested two possible structure models, i.e. "the bridge site" and "the hollow site" models. In comparison with the angle-resolved photoelectron spectroscopy studied recently, the results have shown that the surface electronic states of the hollow site model are in good agreement with the experiments, whereas those of the bridge site model are not. So we have concluded that the hollow site model is favourable for the Ga-terminated GaAs(311) (1×1) surface and the bridge site model should be excluded.

Key words: tight-binding calculation, high-index crystal surface, surface states, resonance states

中图分类号:  (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))

  • 71.15.Ap
71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)) 71.20.Nr (Semiconductor compounds)