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 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.