Stability of S and Se induced reconstructions on GaP(0 0 1)(2×1) surface

Li D.-F.; Guo Z.-C.; Xiao H.-Y.; Zu X.-T.; Gao F.

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Stability of S and Se induced reconstructions on GaP(0 0 1)(2×1) surface

机译：S和Se诱导的GaP（0 0 1）（2×1）表面重建的稳定性

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The structural and electronic properties of S- and Se-passivated GaP(0 0 1)(2×1) surfaces were studied using first-principles simulations. Our calculations showed that the most stable structure consists of a single chalcogen atom (S or Se) in the first crystal layer, which is bonded to two Ga atoms of the second layer, and the third P layer replaced by chalcogen atoms, similar to the passivation of GaAs(0 0 1)(2×1) surface by chalcogen atoms. The structural parameters were determined and the surface band characters and the local density of states were also analyzed. The results showed that the preferable structure has no surface states in the bulk band gap, but the energy band gaps of the S- and Se-adsorbed GaP(0 0 1) surfaces are 1.83 and 1.63 eV, respectively. The passivation effects for the S- and Se-adsorbed surfaces are similar to each other.

机译：使用第一性原理模拟研究了S和Se钝化的GaP（0 0 1）（2×1）表面的结构和电子性质。我们的计算表明，最稳定的结构由第一晶体层中的单个硫族元素原子（S或Se）组成，该元素与第二层的两个Ga原子键合，而第三P层被硫族元素原子取代，类似于硫族元素原子钝化GaAs（0 0 1）（2×1）表面。确定了结构参数，并分析了表面能带特征和状态的局部密度。结果表明，优选的结构在体带隙中没有表面状态，但是S和Se吸附的GaP（0 0 1）表面的能带隙分别为1.83和1.63eV。 S和Se吸附表面的钝化效果彼此相似。

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《Physica, B. Condensed Matter》 |2010年第20期|共5页
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Li D.-F.; Guo Z.-C.; Xiao H.-Y.; Zu X.-T.; Gao F.;
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正文语种 eng
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Density functional theory; Electronic property; GaP; Passivation effect;

机译：密度泛函理论;电子性能;GaP;钝化效应;

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Stability of S and Se induced reconstructions on GaP(0 0 1)(2×1) surface

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