Determining the atomic structure of the (
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) silicene layer on Ag(111) by combined grazing-incidence x-ray diffraction measurements and first-principles calculations

Curcella, Alberto; Bernard, Romain; Borensztein, Y.; Resta, Andrea; Lazzeri, Michele; Prévot, Geoffroy

doi:10.1103/physrevb.94.165438

Cited by 28 publications

(27 citation statements)

References 54 publications

(63 reference statements)

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“…reconstruction is the most studied one, due to its stability for a wide range of growth temperature and Si deposition rate [22,34,38]. Its structure and the related relaxation of the substrate have been determined by combined DFT calculations and experimental measurements, employing diffraction, scanning tunneling microscopy (STM) and atomic force microscopy (AFM) [4,17,26,[39][40][41][42][43]. These measurements confirmed the model proposed by Vogt et al,…”

Section: Introductionsupporting

confidence: 72%

“…The exchange and correlation functional is simulated in the framework of the generalized gradient approximation (GGA) [55], which has been shown to give better results than the local density approximation for the ) 4 4 (  reconstruction [26]. The electron-ion interaction is described within the projector-augmented-wave (PAW) method [56].…”

Section: Simulationsmentioning

confidence: 99%

“…AFM experiments have also been done on the type II reconstruction [46]. It must be noticed that while type II is found to grow in large crystalline domains [20,26,47], type I configuration, also known as "dotted phase", is not always completely ordered or oriented along the same axis [19,23,48] conditions, integrating the profile of the rocking scans, and applying standard instrumental corrections for taking into account the geometry of the diffractometer [53]. // q and  q are the norm of the in-plane and out-of-plane components of the wave vector transfer.…”

Section: Introductionmentioning

confidence: 99%

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Structure and stability of silicene on Ag(111) reconstructions from grazing incidence x-ray diffraction and density functional theory

et al. 2019

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Section: Introductionsupporting

confidence: 72%

Section: Simulationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Structure and stability of silicene on Ag(111) reconstructions from grazing incidence x-ray diffraction and density functional theory

et al. 2019

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“…[17][18][19] They all display a buckled hexagonal organization, with a buckling related to the matching between the Si and Ag lattices. 20 The silicene structures that form on Ag(111) are however metastable. During growth at temperatures higher than 540 K, the silicene layer dewets before its completion, leading to the formation of large three dimensional (3D) silicon islands separated by bare Ag regions.…”

Section: Introductionmentioning

confidence: 99%

The mechanism for the stabilization and surfactant properties of epitaxial silicene

et al. 2018

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Using real-time in situ scanning tunneling microscopy and density functional theory simulations, we have studied the growth of Si films on Ag(111) beyond the silicene monolayer, evidencing the existence of metastable phases and an original growth mechanism. Above monolayer Si coverage, an initial structure forms, which is identified as an Ag-free Si bilayer with additional Si adatoms. With further deposition, this structure is replaced by a distinct bilayer structure covered by Si trimers and Ag atoms. The formation of these bilayers follows counterintuitive dynamics: they are partially inserted within the Ag substrate and form by expelling, from the underlying substrate, the atoms that reinsert below the adjacent silicene layer. The growth is therefore characterized by an unexpected "surfactant competition" between Ag and silicene: while silicene is a metastable surfactant for the Ag(111) surface, Ag plays the role of a surfactant for thicker diamond-like Si islands. In spite of being thermodynamically unfavoured, the silicene monolayer is, thus, a remarkably stable structure because of the high kinetic barrier for the growth of thicker layers.

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“…structures have been found to coexist on the surface, with a relative proportion depending on the preparation conditions. [6][7][8][9] All those structures exhibit a buckled hexagonal organization, [10] with a buckling depending on the matching between the Si and Ag lattices. We recall that reconstructions.…”

mentioning

confidence: 99%

Multilayer silicene: clear evidence of Ag-terminated bulk silicon

et al. 2017

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The existence of silicite, a new allotrope of silicon based on a stacking of hexagonal silicene planes is one of the most discussed topic in the field of 2D materials. Using grazing incidence X-ray diffraction (GIXD), we have followed in situ the growth of Si films on Ag(111) in the low temperature growth regime (510-520 K). GIXD experiments demonstrate that Si films have a diamond-like structure, with an averaged lattice constant slightly different from bulk Si. The diffracted intensities associated with the Si films are well reproduced by the Ag/Si(111)     30 3 3 R honeycomb chain model, whereas models with Ag-free Si surfaces fail to reproduce the experimental data.

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Determining the atomic structure of the ( 4×4 ) silicene layer on Ag(111) by combined grazing-incidence x-ray diffraction measurements and first-principles calculations

Cited by 28 publications

References 54 publications

Structure and stability of silicene on Ag(111) reconstructions from grazing incidence x-ray diffraction and density functional theory

Structure and stability of silicene on Ag(111) reconstructions from grazing incidence x-ray diffraction and density functional theory

The mechanism for the stabilization and surfactant properties of epitaxial silicene

Multilayer silicene: clear evidence of Ag-terminated bulk silicon

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