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论文类型：期刊论文

发表时间：2017-03-09

发表刊物：JOURNAL OF PHYSICAL CHEMISTRY C

收录刊物：SCIE、EI

卷号：121

期号：9

页面范围：5123-5129

ISSN号：1932-7447

摘要：Beyond graphene, other group IV monolayers with honeycomb lattice, including silicene, germanene, and stanene, have attracted much attention due to their peculiar physical properties and potential applications in future electronic devices. However, since spa hybridization is more favorable than sp(2) hybridization for Si, Ge, and Sn, these group IV monolayers have to be stabilized by metal surfaces during epitaxial synthesis. Using systematical first principles calculations, here we investigate the interactions between these monolayers and various metal surfaces, i.e., Ag(111), Ir(111), Pt(111), A1(111), Au(111), and Cu(111). STM images, charge density difference, and partial density of states of these monolayer/metal systems have been calculated and discussed. In combination with the known experimental facts, we find that a moderate strength of interaction at 0.6-0.7 eV/atom is beneficial for the epitaxial growth of silicene and germanene without too much buckling or in-plane distortion. We further propose that the Al(111) substrate might be a good choice for synthesis of stanene with low-buckled structure.