2006/12/07 by Michael Nolan, Sean O'Callaghan, Giorgos Fagas +2 · 1 citation
Engineering · Materials Science · Physics and Astronomy · #Advancements in Semiconductor Devices and Circuit Design #Nanowire Synthesis and Applications #Silicon Nanostructures and Photoluminescence #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1021/nl061888d
published as Nano Lett. 7, 34 (2007)
openalex publication_date 2006/12/07 · arxiv created 2010/02/02 · arxiv updated 2010/02/26 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
Band gap modification for small-diameter (approximately 1 nm) silicon nanowires resulting from the use of different species for surface termination is investigated by density functional theory calculations. Because of quantum confinement, small-diameter wires exhibit a direct band gap that increases as the wire diameter narrows, irrespective of surface termination. This effect has been observed in previous experimental and theoretical studies for hydrogenated wires. For a fixed cross-section, the functional group used to saturate the silicon surface significantly modifies the band gap, resulting in relative energy shifts of up to an electronvolt. The band gap shifts are traced to details of the hybridization between the silicon valence band and the frontier orbitals of the terminating group, which is in competition with quantum confinement.