中文摘要：

基于密度泛函理论的第一性原理计算方法,系统研究了硅烯、锗烯在GaAs（111）表面的几何及电子结构.研究发现,硅烯、锗烯均可在As-中断和Ga-中断的GaAs（111）表面稳定存在,并呈现蜂窝状六角几何构型.形成能计算结果证明了其实验制备的可行性.同时发现硅烯、锗烯与GaAs表面存在共价键作用,这破坏了其Dirac电子性质.进一步探索了利用氢插层恢复硅烯、锗烯Dirac电子性质的方法.发现该方法可使As-中断面上硅烯、锗烯的Dirac电子性质得到很好恢复,而在Ga-中断面上的效果不够理想.此外,基于原子轨道成键和杂化理论揭示了GaAs表面硅烯、锗烯能带变化的物理机理.研究结果为硅烯、锗烯在半导体基底上的制备及应用奠定了理论基础.

英文摘要：

By using first-principles method in the density-functional theory,we clarify the atomic and electronic structures of silicene and germanene on 1 × 1 GaAs（111）.We find stable structures for silicene and germanene on both the Asterminated and Ga-terminated GaAs surfaces.The structures of silicene and germanene are similar to those of the free-standing ones,which present a honeycomb-hexagonal geometry.The cohesive energies of silicene and germanene on both As and Ga sides of GaAs surfaces are comparable to those of their bulk structures and/or those on Ag（111）substrates which have been widely observed in experiment,showing the possibility of synthesizing them on both sides of GaAs surfaces in experiment.The corresponding binding energies are in a range of 0.56-1.37 eV per Si（Ge） atom,10 times larger than the usual van der Waals interaction,showing the covalent interaction between silicene（germanene）and GaAs surfaces.The band structure calculations show that such a covalent interaction induces the absence of Dirac electrons for silicene and germanene on GaAs surfaces.We then explore the method of recovering the Dirac electrons by using hydrogen（H） intercalation.It is found that the intercalated H atoms are chemically bonded to GaAs surface,and the silicene（germanene） shifts upward distance from GaAs surface increasing from 2.50-2.58 A to 3.49-3.86 A,where a covalent van-der-Waals interaction transition happens between silicene（germanene） and GaAs surface.Moreover,the distances between silicene（germanene） and H atoms are 30%and 8%larger than the atomic-radius sum of Si（Ge） and H on As-terminated and Ga-terminated GaAs surfaces,respectively.This shows that the interaction between silicene（germanene） and H on the As-terminated GaAs surface is obviously weaker than the typical covalent interaction,while on the Ga-terminated GaAs surface,it is comparable to the typical covalent interaction.This difference is induced by the difference in electronegativity between As and Ga atoms.We