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      Thermoelectric properties of atomic-thin silicene and germanene nano-structures

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          Abstract

          The thermoelectric properties in one- and two-dimensional silicon and germanium structures have been investigated using first-principle density functional techniques and linear response for the thermal and electrical transport. We have considered here the two-dimensional silicene and germanene, together with nano-ribbons of different widths. For the nano-ribbons, we have also investigated the possibility of nano-structuring these systems by mixing silicon and germanium. We found that the figure of merit at room temperature of these systems is remarkably high, up to 2.5.

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          Spontaneous Symmetry Breaking and Dynamic Phase Transition in Monolayer Silicene

          The (r3xr3)R30{\deg} honeycomb of silicene monolayer on Ag(111) was found to undergo a phase transition to two types of mirror-symmetric boundary-separated rhombic phases at temperatures below 40 K by scanning tunneling microscopy. The first-principles calculations reveal that weak interactions between silicene and Ag(111) drive the spontaneous ultra buckling in the monolayer silicene, forming two energy-degenerate and mirror-symmetric (r3xr3)R30{\deg} rhombic phases, in which the linear band dispersion near Dirac point (DP) and a significant gap opening (150 meV) at DP were induced. The low transition barrier between these two phases enables them interchangeable through dynamic flip-flop motion, resulting in the (r3xr3)R30{\deg} honeycomb structure observed at high temperature.
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            Silicene Structures on Silver Surfaces

            In this paper we report on several structures of silicene, the analog of graphene for silicon, on the silver surfaces Ag(100), Ag(110) and Ag(111). Deposition of Si produces honeycomb structures on these surfaces. In particular, we present an extensive theoretical study of silicene on Ag(111) for which several recent experimental studies have been published. Different silicene structures were obtained only by varying the silicon coverage and/or its atomic arrangement. All the structures studied show that silicene is buckled, with a Si-Si nearest neighbor distance varying between 2.28 and 2.5 A{\deg} . Due to the buckling in the silicene sheet, the apparent (lateral) Si-Si distance can be as low as 1.89 A{\deg} . We also found that for a given coverage and symmetry, one may observe different scanning tunneling microscopy images corresponding to structures that differ by only a translation.
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              Author and article information

              Journal
              03 October 2013
              Article
              10.1103/PhysRevB.89.125403
              1310.0971

              http://arxiv.org/licenses/nonexclusive-distrib/1.0/

              Custom metadata
              15 pages, 18 figures, revtex4-1
              cond-mat.mes-hall

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