Surface Structure and Electronic Property of InP（001）-（2×1）S Surface： A First-Principles Study

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...

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Bibliographic Details
Published in:Chinese physics letters 2010, Vol.27 (4), p.193-195
Main Author: 李登峰 肖海燕 薛书文 杨莉
Format: Article
Language:English
Subjects:
InP
二聚体
几何结构
电子性质
磷化铟
第一原理
表面状况
表面结构
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Summary: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.
ISSN:0256-307X
1741-3540