Structural evolution of single-layer films during deposition of silicon on silver: a first-principles study

Kaltsas, Dimitrios; Tsetseris, Leonidas

doi:10.1088/0953-8984/24/44/442001

Cited by 52 publications

(38 citation statements)

References 28 publications

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“…Considering that the atomic radii of Si and Ag are 1.18 and 1.65 Å, respectively, the small spacing values confirm the formation of the Si-Ag covalent bonds. This result agrees with the recent DFT results, which studied various monolayer silicene structures on Ag(111) [31,53]. While it disagrees with the argument in [54] that the Si-Ag interaction is weak.…”

Section: Quad-layer Si On Ag(111)supporting

confidence: 85%

Crossover between silicene and ultra-thin Si atomic layers on Ag(111) surfaces

Guo

Oshiyama

2015

New J. Phys.

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We report on total-energy electronic structure calculations in the density-functional theory performed for the ultra-thin atomic layers of Si on Ag(111) surfaces. We find several distinct stable silicene structures:7with the thickness of Si increasing from monolayer to quad-layer. The structural bistability and tristability of the multilayer silicene structures on Ag surfaces are obtained, where the calculated transition barriers infer the occurrence of the flip-flop motion at low temperature. The calculated scanning tunneling microscope (STM) images agree well with the experimental observations. We also find the stable existence of 2 × 1 π-bonded chain and 7 × 7 dimeradatom-stacking fault Si(111)-surface structures on Ag (111), which clearly shows the crossover of silicene-silicon structures for the multilayer Si on Ag surfaces. We further find the absence of the Dirac states for multilayer silicene on Ag(111) due to the covalent interactions of the silicene-Ag interface and Si-Si interlayer. Instead, we find a new state near the Fermi level composed of π orbitals located on the surface layer of × 33multilayer silicene, which satisfies the hexagonal symmetry and exhibits the linear energy dispersion. By examining the electronic properties of 2 × 1 π-bonded chain structures, we find that the surface-related π states of multilayer Si structures are robust on Ag surfaces.

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Section: Quad-layer Si On Ag(111)supporting

confidence: 85%

Crossover between silicene and ultra-thin Si atomic layers on Ag(111) surfaces

Guo

Oshiyama

2015

New J. Phys.

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“…However, the √3 superstructure has never been reproduced so far by first principles calculations with or without the Ag substrate [10,11,14], In a previous work, we had proposed a phenomenological, compressed √3 model, which features double side buckling [5]. However, this model does not form spontaneously on Ag(111), and it failed to explain the low-temperature phase transition either.…”

Section: Spontaneous Symmetry Breaking and Dynamic Phase Transition Imentioning

confidence: 97%

“…The existence of Dirac Fermions was confirmed in the (√3×√3)R30° (simplified as √3) superstructure through the observation of quasiparticle interference (QPI) patterns in scanning tunneling microscopy (STM) dI/dV maps [5]. However, extensive first-principles calculations so far, with or without the Ag(111) substrate, have not be able to reproduce the √3 superstructure [4,14]. As a result, the atomic arrangements in the honeycomb √3 phase structure remain illusive.…”

Section: Spontaneous Symmetry Breaking and Dynamic Phase Transition Imentioning

confidence: 99%

Spontaneous Symmetry Breaking and Dynamic Phase Transition in Monolayer Silicene

et al. 2013

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The (33)R30° 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 (33)R30° 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 (33)R30° honeycomb structure observed at high temperature.

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“…11,13,14,[21][22][23][24][25][26] Growth conditions, particularly substrate temperature, 26 determine which superstructure is obtained. Some ambiguity remains due in part to experimental characterization (e.g., scanning tunneling micrfoscopy) not associating a unique and well-defined structure to a given image.…”

Section: A Structurementioning

confidence: 99%

Is silicene the next graphene?

Voon

Guzmán-Verri

2014

MRS Bull.

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This article reviews silicene, a relatively new allotrope of silicon, which can also be viewed as the silicon version of graphene. Graphene is a two-dimensional material with unique electronic properties qualitatively different from those of standard semiconductors such as silicon. While many other two-dimensional materials are now being studied, our focus here is solely on silicene. We first discuss its synthesis and the challenges presented. Next, a survey of some of its physical properties is provided. Silicene shares many of the fascinating properties of graphene, such as the so-called Dirac electronic dispersion. The slightly different structure, however, leads to a few major differences compared to graphene, such as the ability to open a bandgap in the presence of an electric field or on a substrate, a key property for digital electronics applications. We conclude with a brief survey of some of the potential applications of silicene.

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Structural evolution of single-layer films during deposition of silicon on silver: a first-principles study

Cited by 52 publications

References 28 publications

Crossover between silicene and ultra-thin Si atomic layers on Ag(111) surfaces

Crossover between silicene and ultra-thin Si atomic layers on Ag(111) surfaces

Spontaneous Symmetry Breaking and Dynamic Phase Transition in Monolayer Silicene

Is silicene the next graphene?

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