First-principles study of polymer-passivated silicon nanowire outer-shell defects.
Phys Chem Chem Phys
; 24(18): 11169-11174, 2022 May 11.
Article
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| ID: mdl-35476044
ABSTRACT
Highly effective defect passivation schemes are very important for the improvement of Si nanowire (SiNW) performances, because large numbers of outer-shell-defect states are caused by the high surface-to-volume ratios of nanowires. In this work, a polymer that can be fabricated by a simple, vacuum-free method at low temperatures, Nafion, was studied for the SiNW outer-shell defect passivation using first-principles calculations. Based on adsorption energy calculations, it was found that the Nafion molecule could firmly adsorb on the surfaces of SiNWs along the ã112ã direction. The Nafion-passivated SiNW outer-shell exhibited high stability to a chemical environment. Herein, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were confined to the center of the SiNW due to being wrapped by the Nafion. The Nafion-passivated SiNWs exhibited an equivalent quantum confinement effect and a larger absorption coefficient compared with the H-passivated SiNWs. This work demonstrated a passivation strategy of SiNW shell defects using functional groups.
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MEDLINE
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En
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Phys Chem Chem Phys
Asunto de la revista:
BIOFISICA
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QUIMICA
Año:
2022
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Article