【作者】 舒伟； 张霞； 黄辉； 黄永清； 任晓敏；

【Author】 Wei Shu,Xia Zhang,Xiao-long Liu,Hui Huang,Yong-qing Huang,Xiao-min Ren (Key Laboratory of Information Photonics and Optical Communications,Beijing University of Posts and Telecommunications,Ministry of Education,P.O.Box 66,#10 Xitucheng Road,Haidian District,Beijing 100876,China)

【机构】 北京邮电大学 信息光子学与光通信教育部重点实验室；

【摘要】 GaAs纳米线通常呈现纤锌矿结构(wurtzite),而WZ(1010)侧面已被实验所观测到。我们利用第一性原理计算了GaAs(1010)的表面驰豫和表面能,计算结果表明:(1010)A表面只出现原子的驰豫现象,表面能为40.6meV/2;而(1010)B表面却重构形成了Ga-Ga和As-As二聚体,表面能为63.5meV/2。(1010)A表面具有更好的稳定性。更多还原

【Abstract】 In contrast to its cubic zincblende phase under bulk form,GaAs nanowires usually adopt wurtzite structure.We have investigated surface reconstructions of Wurtzite GaAs(1010)A and GaAs(1010)B surfaces 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 meV/2,while no reconstructions are formed on GaAs (1010)A with surface energy 40.6 meV/2.The relaxed GaAs(1010)A surface has lower surface free energy and more stable.更多还原