激光与光电子学进展, 2011, 48 (4): 041601, 网络出版: 2011-03-24  

纤锌矿结构GaAs(1010)表面特性的第一性原理研究

First-Principles Study of Wurtzite GaAs(1010) Surface
作者单位
北京邮电大学信息光子学与光通信教育部重点实验室, 北京 100876
摘要
GaAs纳米线通常呈现纤锌矿结构(WZ),而WZ(1010)侧面已被实验所观测到。利用第一性原理计算了GaAs(1010)的表面弛豫和表面能,计算结果表明:(1010)A表面只出现原子的弛豫现象,表面能为40.6×1020 meV/m2;而(1010)B表面却重构形成了Ga-Ga和As-As二聚体,表面能为63.5×1020 meV/m2。相对于ZB(110)表面,WZ(1010)A面具有更低的表面能,(1010)A表面具有更好的稳定性,说明了在表面能占重要影响的纳米线中WZ结构存在的合理性。
Abstract
In contrast to its cubic zincblende phase under bulk form, GaAs nanowires usually adopt wurtzite structure. Surface reconstructions of wurtzite GaAs(1010)A and GaAs(1010)B surfaces have been investigated by using first-principles calculations. The results show that Ga-Ga and As-As dimmers are formed on GaAs (1010)B surface with surface energy 63.5×1020 meV/m2, while no reconstructions are formed on GaAs (1010)A with surface energy 40.6×1020 meV/m2. The relaxed GaAs WZ(1010)A surface has lower surface free energy and more stable.
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舒伟, 张霞, 黄辉, 黄永清, 任晓敏. 纤锌矿结构GaAs(1010)表面特性的第一性原理研究[J]. 激光与光电子学进展, 2011, 48(4): 041601. Shu Wei, Zhang Xia, Huang Hui, Huang Yongqing, Ren Xiaomin. First-Principles Study of Wurtzite GaAs(1010) Surface[J]. Laser & Optoelectronics Progress, 2011, 48(4): 041601.

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