Unique electronic band structures of hydrogen-terminated [Formula: see text] silicon nanowires.

Band structure mutation from an indirect to a direct gap is a well-known character of small hydrogen-terminated [Formula: see text] and [Formula: see text] silicon nanowires (SiNWs), and suggests the possible emission of silicon. In contrast, we show that hydrogen-terminated [Formula: see text] SiNWs consistently present indirect band gaps even at an extremely small size, according to our calculations using density functional theory. Interestingly, the band gap of [Formula: see text] SiNWs shows a quasi-direct feature as the wire size increases, suggesting the possibility of using medium SiNWs in optoelectronic devices. This result also indicates that the electronic structures of SiNWs are strongly orientation dependent.