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Perfect mechanical and robust electronic properties of new carbon nanothreads: A first principles study

2019-05-09

Authors: Xiao, J; Chen, MM; Liu, WJ; He, J; Pan, CN; Long, MQ
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
Volume: 111 Pages: 37-43 Published: JUL 2019 Language: English Document type: Article
DOI: 10.1016/j.physe.2019.02.029
Abstract:
We have investigated the mechanical and electronic properties of three types of one-dimensional carbon materials: diamond naonthreads (DNTs) and its mutational structure with C-C triple bonds insertion (DNTs-C1 and DNTs-C2), using first-principles calculation. Our calculation results indicate that mechanical properties of DNTs can be obvious promoted by C-C triple bonds inserted. Based on density function and deformation potential theory, electronic transport properties of DNTs are investigated. We find that DNTs, DNTs-C1 and DNTs-C2 are wide gap semiconductors. And the strain effect on band gap in DNTs, DNTs-C1 and DNTs-C2 weakens successively. Furthermore, the strain effect on carrier phonon-limited mobility in DNTs and DNTs-C1 is very limited. But the electron mobility in DNTs-C2 is very sensitive to compression stress due to the position of conduction band minimum shifted. Due to huge different between electron and hole mobility, DNTs behaves like n-type semiconductor, and DNTs-C1 behaves like p-type semiconductor. Our results suggest that DNTs, DNTs-C1 and DNTs-C2 have a wonderful application in lightweight and high-strength materials. Moreover, considering the wide gap and high mobility, they have potential applications on high-temperature devices, transparent conductors and so on.
全文链接:https://www.sciencedirect.com/science/article/pii/S1386947718316461



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