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• W2028651272 abstract "We theoretically study the electronic band structure of isolated unpaired and paired dangling bonds (DBs), DB wires, and DB clusters on $mathrm{H}:mathrm{Si}(001)text{ensuremath{-}}(2ifmmodetimeselsetexttimesfi{}1)$ surface using extended Huckel theory and report their effect on the Si band gap. We show that an isolated unpaired DB introduces a near-midgap state, whereas a paired DB leads to $ensuremath{pi}$ and ${ensuremath{pi}}^{*}$ states, similar to those introduced by an unpassivated asymmetric dimer (AD) $mathrm{Si}(001)text{ensuremath{-}}(2ifmmodetimeselsetexttimesfi{}1)$ surface. On the other hand, the surface state induced due to an unpaired DB wire in the direction along the dimer row (referred to as $[overline{1}10]$) has a large dispersion due to the strong coupling between the adjacent DBs, being $3.84phantom{rule{0.3em}{0ex}}mathrm{AA{}}$ apart. However, in the direction perpendicular to the dimer row (referred to as [110]), the DBs are $7.68phantom{rule{0.3em}{0ex}}mathrm{AA{}}$ apart and there is a reduced coupling between them due to exponential dependence of the wave function, leading to a small dispersion. Moreover, a paired DB wire in the $[overline{1}10]$ direction introduces $ensuremath{pi}$ and ${ensuremath{pi}}^{*}$ states similar to those of an AD surface, but with a large dispersion, and a paired DB wire in the [110] direction exhibits surface states with a smaller dispersion, as expected. Besides this, we report the electronic structure of different DB clusters, which exhibit states inside the band gap that can be interpreted as superpositions of states due to unpaired and paired DBs." @default.
• W2028651272 created "2016-06-24" @default.
• W2028651272 creator A5031416495 @default.
• W2028651272 date "2007-07-09" @default.
• W2028651272 modified "2023-09-26" @default.
• W2028651272 title "Theoretical study of isolated dangling bonds, dangling bond wires, and dangling bond clusters on a<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mi mathvariant=normal>H</mml:mi><mml:mo>:</mml:mo><mml:mi mathvariant=normal>Si</mml:mi><mml:mrow><mml:mo>(</mml:mo><mml:mn>001</mml:mn><mml:mo>)</mml:mo></mml:mrow><mml:mtext>−</mml:mtext><mml:mrow><mml:mo>(</mml:mo><mml:mn>2</mml:mn><mml:mo>×</mml:mo><mml:mn>1</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:…" @default.
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• W2028651272 doi "https://doi.org/10.1103/physrevb.76.045308" @default.
• W2028651272 hasPublicationYear "2007" @default.
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