Study of H:Si(113)2&amp;times;2 Structure by Scanning Tunneling Microscopy and &lt;i&gt;Ab Initio&lt;/i&gt; Calculation

Hara, Shinsuke; Suzuki, T.; Takahashi, Ikuo; Ohsumi, Takaki; Fuse, Kazuyuki; Fujishiro, Hiroki; Irokawa, Katsumi; Miki, Hirofumi; Kawazu, Akira

doi:10.1380/ejssnt.2010.261

Cited by 2 publications

(5 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Hydrogen, bucking the trend in this case, has a transition μ higher than iodine, reflecting the relative weakness of the Si–H bond compared to silicon–halogen bonds. In all cases, we find that the difference between the structures proposed by Flege et al and Hara et al . is insignificant and that we cannot reasonably distinguish between the two, within the accuracy of this method.…”

Section: Resultscontrasting

confidence: 57%

“…In all cases, we find that the difference between the structures proposed by Flege et al 26 and Hara et al 25 is insignificant and that we cannot reasonably distinguish between the two, within the accuracy of this method. 26 structure for H, F, Cl and Br and the Hara et al 25 structure for I.…”

Section: ■ Resultscontrasting

confidence: 55%

“… a The 1.5 ML (113) termination refers to the Flege et al structure for H, F, Cl and Br and the Hara et al structure for I. …”

Section: Resultsmentioning

confidence: 99%

“…The bare Si(113) surface reconstructs with a 3 × 2 symmetry, which may be explained by the adatom-dimer-interstitial (ADI) model of Da̧browski et al Experimental and computational studies have identified two possible saturation terminations for the Si(113) surface: one identified by Flege et al in chlorine and a second by Hara et al with hydrogen. The Flege et al structure, which they term a dimer-adatom-on-top (DAO) structure, consists of rows of silicon atoms terminated in three different ways: a silicon–silicon dimer, an adatom absorbed directly on top of a 3-fold-coordinated silicon, and a silicon adatom bonded to three first-layer silicons and terminated with an on-top terminating atom.…”

Section: Surface Structuresmentioning

confidence: 99%

See 3 more Smart Citations

Thermodynamic Control of Halogen-Terminated Silicon Nanoparticle Morphology

Wilson

Barnard

2014

Crystal Growth & Design

View full text Add to dashboard Cite

The fabrication of silicon nanoparticles terminated with halogen species provides a convenient route to create readily functionalizable nanostructures; however, the relationship between formation conditions and the thermodynamic ground-state morphology of the nanoparticles thus formed remains poorly understood. In this work, we use density functional theory calculations to compute surface energies of silicon surfaces terminated with fluorine, chlorine, bromine, and iodine as a function of halogen chemical potential and hence we compute, via a nanomorphology model, the thermodynamically optimal morphology of halogen-terminated silicon nanoparticles. We predict a variety of optimal nanoparticle shapes consisting primarily of Si(100), Si(113), and Si(111) facets with varying terminations, and we demonstrate how control over morphology may be attained by controlling the chemical environment. Implications for the fabrication of nanoparticles with facet-selective reactivity are also discussed.

show abstract

Section: Resultscontrasting

confidence: 57%

Section: ■ Resultscontrasting

confidence: 55%

“… a The 1.5 ML (113) termination refers to the Flege et al structure for H, F, Cl and Br and the Hara et al structure for I. …”

Section: Resultsmentioning

confidence: 99%

Section: Surface Structuresmentioning

confidence: 99%

See 2 more Smart Citations

Thermodynamic Control of Halogen-Terminated Silicon Nanoparticle Morphology

Wilson

Barnard

2014

Crystal Growth & Design

View full text Add to dashboard Cite

show abstract

“…Experimentally, the bare Si(113) surface is found to reconstruct with a 3 × 2 symmetry, 33 which may be explained by the adatom-dimerinterstitial (ADI) model of Dabrowski et al, 34 in which a 6-foldcoordinated subsurface interstitial atom is present. Combined experimental/computational studies have found two possible saturation terminations for Group VII atoms on the Si(113) surface: one by Flege et al for chlorine and a second by Hara et al 35 for hydrogen. Although both terminations appear in practice to consist of (2 × n) motifs for several values of n, these appear to be variations on a basic 2 × 2 structure.…”

Section: ■ Surface Energiesmentioning

confidence: 99%

Predictive Morphology Control of Hydrogen-Terminated Silicon Nanoparticles

Wilson

Barnard

2014

J. Phys. Chem. C

View full text Add to dashboard Cite

Control of the shape and surface termination of semiconductor nanoparticles via control of the fabrication conditions is desirable for many technological applications. We present a theoretical model based on density functional theory first principles thermodynamics for the optimal shape and surface reconstruction of hydrogen-terminated silicon nanoparticles, as a function of nanoparticle size and the temperature and hydrogen partial pressure of the formation conditions. We predict nanoparticle shapes to be dominated by (111) facets under most conditions, with fully octohedral shapes available for higher H2 chemical potential and (113) and (001) facets appearing as H2 chemical potential decreases. Comparison to previously published nanoparticle shapes reveals agreement between the observed and predicted nanoparticle shapes for the reported chemical conditions. Control of the hydrogen chemical potential should allow nanoparticles with variable fractions of (100) and (113) surfaces to be created, with potential applications for functionalization or control of optoelectronic properties.

show abstract

Study of H:Si(113)2×2 Structure by Scanning Tunneling Microscopy and <i>Ab Initio</i> Calculation

Cited by 2 publications

References 33 publications

Thermodynamic Control of Halogen-Terminated Silicon Nanoparticle Morphology

Thermodynamic Control of Halogen-Terminated Silicon Nanoparticle Morphology

Predictive Morphology Control of Hydrogen-Terminated Silicon Nanoparticles

Contact Info

Product

Resources

About