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• W2804933006 abstract "Freestanding silicene has been predicted to possess graphene-like electronic structures with a Dirac cone; however, the gapless nature of silicene limits its applications in silicon-based electronics. On the other hand, it is also important to find a substrate that can support silicene, which keeps the required features thereof. Here, based on the first-principles calculations, we show that an α-phase bismuth-passivated Si surface, i.e., Si(111)3×3−Bi, is semiconducting with a band-gap greater than 0.75 eV which could then be an appropriate surface to support silicene. For the adsorption of silicene on the passivated Si surface, silicene/Si(111)3×3−Bi, three adsorption sites of silicene, i.e., the hollow site (H-site) and the two top sites (TL-site and TH-site), are discussed. Silicene absorbed on the H-site can open a band gap (0.174 eV) for the silicene layer, and the Dirac cone of silicene disappeared. For the TL-site model, a semiconducting character of the system with a very small band gap (31 meV) is found. For the silicene on the TH-site, the interaction between the silicene layer and the passivated Si(111) surface is very weak, suggesting that such a Bi-passivated surface Si(111)3×3−Bi can support silicene, meanwhile, keeping the main features of silicene thereof. The present study suggests that a Bi-passivated Si(111) surface could be used to support silicene and open a small band gap at the silicene layer." @default.
• W2804933006 created "2018-06-01" @default.
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• W2804933006 date "2018-09-01" @default.
• W2804933006 modified "2023-09-22" @default.
• W2804933006 title "Silicene adsorption on the bismuth-passivated<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si1.gif overflow=scroll><mml:mrow><mml:mi>S</mml:mi><mml:mi>i</mml:mi><mml:mrow><mml:mo>(</mml:mo><mml:mrow><mml:mn>111</mml:mn></mml:mrow><mml:mo>)</mml:mo></mml:mrow><mml:msqrt><mml:mn>3</mml:mn></mml:msqrt><mml:mo>×</mml:mo><mml:msqrt><mml:mn>3</mml:mn></mml:msqrt></mml:mrow></mml:math>surface: A first-principles study" @default.
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• W2804933006 doi "https://doi.org/10.1016/j.matchemphys.2018.05.064" @default.
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