摘要
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.
基金
Supported by the Special Funds of the National Natural Science Foundation of China under Grant No 10947102, the Foundation of Education Committees of Chongqing （No KJ090503）, Doctoral Foundation of Chongqing University of Posts and telecommunications （A2008-64）.
