Two-Stage Rotation Mechanism for Group-V Precursor Dissociation on Si(001)

Wang, Jian Tao; Chen, Changfeng; Wang, E. G.; Wang, Ding Sheng; Mizuseki, Hiroshi

doi:10.1103/physrevlett.97.046103

Cited by 13 publications

(9 citation statements)

References 24 publications

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“…With regards overall accuracy of the DFT methodology, an error of 0.1 eV is a good rule of thumb. For example, in a recent study 42 of Sb 4 and Bi 4 clusters on silicon ͑001͒ the experimental and DFT values were in close agreement with differences and uncertainties falling within this error.…”

Section: Computational Methodologysupporting

confidence: 81%

Pathways for thermal phosphorus desorption from the silicon (001) surface

et al. 2010

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We use density-functional theory and transition-state search methods to characterize the thermal desorption of P 2 molecules from the phosphorus-doped silicon ͑001͒ surface. We compare two desorption pathways, one proceeding via an in-surface P-P homodimer, the other via an on-surface P-P addimer. While intuitive, the homodimer pathway has an overly large reaction barrier which is not consistent with experimental measurements in the literature. Instead, P 2 desorption proceeds by the alternative addimer pathway which requires the presence of silicon adatoms. We present a simple chemical-potential model which explains the appearance of these adatoms at high temperatures.

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Section: Computational Methodologysupporting

confidence: 81%

Pathways for thermal phosphorus desorption from the silicon (001) surface

et al. 2010

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“…A careful examination of Figure a shows that, for a constant diffusion distance, the stilbene diffusion occurs in almost the same proportion in all directions. However, chemisorbed species are known to diffuse anisotropically on the Si(100)-2×1 surface. , Therefore, the observed isotropic diffusion of the adsorbed stilbene molecules underlines their physisorbed character on the Si(100)-2×1 surface.…”

Section: Stm Manipulations Of Stilbene Moleculesmentioning

confidence: 95%

Surface-Isomerization Dynamics of trans-Stilbene Molecules Adsorbed on Si(100)-2×1

et al. 2009

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Photoinduced trans-cis isomerization studies of stilbene molecules in the gas phase have led to a precise understanding of the corresponding molecular dynamics. Yet, when such molecules are adsorbed on surfaces, these reactions are expected to be strongly modified as compared to what is know in the gas phase. In this work, a low temperature (5 K) scanning tunneling microscope (STM) is used to image the trans-stilbene molecules deposited on a Si(100)-2 x 1 surface at 12 K. trans-Stilbene undergoes conformational changes during the adsorption process such that four different stilbene conformers are observed: trans-stilbene (TS), cis-stilbene (CS), and two new conformers I(1) and I(2). Furthermore, electronic excitation of individual stilbene molecules, by means of tunnel electrons, is shown to activate specific reversible molecular surface isomerization (TS <--> I(1) and CS <--> I(2)) combined with diffusion across the surface. Calculated STM topographies, using the tight binding method, indicate that the CS and TS molecules are physisorbed. The molecular conformations of the surface isomers I(1) and I(2) are suggested to be analogous to transient states conformations of the stilbene molecule when stabilized by the silicon surface. The measurements of the molecular surface isomerization and diffusion reaction yields are used to build a qualitative potential energy surface of the various stilbene reactions. The molecular surface-isomerization dynamics is shown to be influenced by the type of dopant (n or p). This is related to surface charging, which reveals modifications in the stilbene ionization potential.

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“…Atoms or small clusters adsorption on the semiconductor surface are frequently reconstructed and display various exotic physical phenomena [1][2][3][4]. The 3×1 phase of Si(111) and Ge(111) surfaces induced by the different metal atoms [such as Ag [5,6], alkali metals (AM = Li, Na, K, Rb) [7][8][9][10][11] and alkaline-earth metals (AEM = Mg, Ca, Ba) [12][13][14]] are the typical and well known examples.…”

Section: Introductionmentioning

confidence: 99%

Structure Stability and Electronic Property for Alkaline-Earth Metals Induced Si(111)-3x2 Surfaces

Chai,

Li,

et al. 2018

Preprint

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Structural stability and electronic properties of alkaline-earth metals (Ca, Sr, Ba) induced Si(111)-3×2 surfaces have been comprehensively studied by means of ab initio calculations. Adsorption energy and charge density difference calculations show the high structural stability due to the strong chemical bonding. Analysis of electronic band structures and band-decomposed charge density distributions indicates that the third valence band is deriving from top Si and metal atoms, while the top most two valence bands are deriving from the bulk silicon. These results suggest a larger surface band gap of 1.65−1.68 eV, which is good consistent with the recent experimental finding for Sr/Si(111)-3×2 surface. These results reveal a natural explanation for the relevant experimental observation and stimulate further experimental and theoretical exploration on the surface science.

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Two-Stage Rotation Mechanism for Group-V Precursor Dissociation on Si(001)

Cited by 13 publications

References 24 publications

Pathways for thermal phosphorus desorption from the silicon (001) surface

Pathways for thermal phosphorus desorption from the silicon (001) surface

Surface-Isomerization Dynamics of trans-Stilbene Molecules Adsorbed on Si(100)-2×1

Structure Stability and Electronic Property for Alkaline-Earth Metals Induced Si(111)-3x2 Surfaces

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