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
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
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.
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.
LI Deng-Feng;XIAO Hai-Yan;XUE Shu-Wen;YANG Li;ZU Xiao-Tao. Surface Structure and Electronic Property of InP(001)-(2×1)S Surface: A First-Principles Study[J]. 中国物理快报, 2010, 27(4): 46802-046802.
LI Deng-Feng, XIAO Hai-Yan, XUE Shu-Wen, YANG Li, ZU Xiao-Tao. Surface Structure and Electronic Property of InP(001)-(2×1)S Surface: A First-Principles Study. Chin. Phys. Lett., 2010, 27(4): 46802-046802.
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