Theoretical prediction electronic properties of Group-IV diamond nanothreads

Abstract

We have investigated the atomic and electronic structures, and carrier mobility on Group-IV diamond nanothreads (DNTs-C, DNTs-SiC, DNTs-Si and DNTs-Ge) using density functional theory. It is shown that all of Group-IV diamond nanothreads are wide gap semiconductors (>3eV). The highest electron (hole) mobility value is even up to ∼1.15×105 (1.38×103) cm2V-1s-1. Due to the huge difference mobility in hole and electron, DNTs-Si and DNTs-Ge can be considered as p-type semiconductors, and DNTs-C can be considered as n-type semiconductor. Our results suggest that Group-IV diamond nanothreads is a new material that can be applied in optoelectronics and nanoelectronic devices in some special conditions, such as high-temperature devices, wide-gap semiconductors, transparent conductors and so on.