Accurate single-particle determination of the band gap in silicon nanowires

The electronic properties of hydrogen-terminated silicon nanowires (SiNWs) were calculated accurately by a well-chosen hybrid functional. We demonstrate that our approach allows us to efficiently tackle large, realistic wires whose properties can be directly compared to experimental results. We found that the band gaps of large SiNWs relevant to experiment and applications are about uniformly 0.6 eV higher than those obtained by standard generalized gradient corrected approximation within density functional theory, and this difference smoothly decreases with larger wire sizes. © 2007 The American Physical Society.