Theoretical prediction electronic properties of Group-IV diamond nanothreads

Min-Min Chen,Xue-Mei Xu,Jin Xiao,Li-Ling Cui,Dan Zhang,Meng-Qiu Long,Can Cao

doi:10.1063/1.5040374

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 (&gt;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.

Highlights

Based on carbon element, many new nonmaterials have been predicted and synthesized, such as carbon nanotubes, graphene, graphdiyne, T-graphene et al.[1,2,3,4,5,6] Owing to their unique physical and chemical properties, the carbon-based nonmaterial is one of potential candidates in nanoscale devices applications.[1]
The band gap of diamond nanothreads (DNTs) can be effectively tuned by surface functionalized with functional groups which can be regarded as covalent bonding of benzene derivative molecules or pyridine.[15]
It can be found that the hole mobility is much smaller than electron in DNTs-C, which means that DNTs-C behave like n-type semiconductors in ambipolar transport

Summary

Introduction

Many new nonmaterials have been predicted and synthesized, such as carbon nanotubes, graphene, graphdiyne, T-graphene et al.[1,2,3,4,5,6] Owing to their unique physical and chemical properties, the carbon-based nonmaterial is one of potential candidates in nanoscale devices applications.[1]. The band gap of DNTs can be effectively tuned by surface functionalized with functional groups (such as –CH3, –NH2, –OH, –F, or doping with N atoms) which can be regarded as covalent bonding of benzene derivative molecules or pyridine.[15] In addition, a high charge mobility is required in high-temperature semiconductors and transparent conductors.[23] the researches about electronic properties in DNTs are few, especially the charge mobility.

Results

Conclusion