| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Surface Structure and Electronic Property of InP(001)-(2×1)S Surface: A First-Principles Study |
LI Deng-Feng1,2, XIAO Hai-Yan2, XUE Shu-Wen2, YANG Li2, ZU Xiao-Tao2 |
| 1Department of Mathematics and Physics, Chongqing Universityof Posts and Telecommunications, Chongqing 4000652Department of Applied Physics, University of Electronic Science andTechnology of China, Chengdu 610054 |
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| Cite this article: |
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LI Deng-Feng, XIAO Hai-Yan, XUE Shu-Wen et al 2010 Chin. Phys. Lett. 27 046802 |
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Abstract The surface structure and electronic property of InP(001)-(2×1)S surface under S-rich condition are investigated based on first-principles simulations. The analyses of phase transition show that the 3B model is the most stable structure and the S-S dimer is difficult to form. The geometry of the 3B structure agrees well with the experiments. It is also found that the 3B structure has a good passivation with a band gap of about 1.24eV. The results indicate that the 3B structure is the best candidate for the sulfur-rich InP(001)(2×1)A phase.
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| Keywords:
68.35.-p
71.15.Mb
73.20.At
73.61.Ey
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Received: 15 October 2009
Published: 27 March 2010
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| PACS: |
68.35.-p
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(Solid surfaces and solid-solid interfaces: structure and energetics)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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73.20.At
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(Surface states, band structure, electron density of states)
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73.61.Ey
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(III-V semiconductors)
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