Effect of surface dangling bonds on transport properties of phosphorous doped SiC nanowires

Highlights: • The conductivity formula of a nanowires was established by using 1-D quantum state and Fermi distribution function. • Utilizing the band structure data from the first principles, the transport properties of phosphorus doped SiCNWs were numerically simulated. • Hydrogen saturates the surface dangling bonds, leading to the conductivity is improved nearly two orders of magnitude.. Based on the semiconductor transport theory, a computational model for the axial conductivity of one-dimensional nanowires is established. Utilizing the band structure data from the first principles, the conductivity, carrier concentration and mobility of phosphorus doped SiCNWs (P-SiCNWs) before and after passivation were numerically simulated. The results show that hydrogen passivation can greatly improve the conductivity of P-SiCNWs, above room temperature, the conductivity is improved nearly two orders of magnitude, and enhance the thermal stability. The reason is that hydrogen passivation saturates the surface dangling bonds, leading to the disappearance of discrete impurity band of P-SiCNWs. In addition, the surface dangling bonds lead to greater thermal instability of conductivity under room temperature, but this thermal instability decrease rapidly with the increase of temperature. The study will help us to understand the transport properties of low dimensional semiconductors, and provide theoretical support for the research of nano electronic and optoelectronic devices.