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Structure and electronic properties of single-walled C3N nanotubes
Physica E: Low-dimensional Systems and Nanostructures ( IF 3.3 ) Pub Date : 2020-07-10 , DOI: 10.1016/j.physe.2020.114320
Zhanhai Li , Fang Cheng

One-dimensional nanotubes have become an indispensable ideal candidate material for nano-device applications due to their excellent and unique electronic, mechanical, and thermal properties. By the first-principles method of density functional theory, we have theoretically investigated the structural stability, electronic properties, carrier mobility, and Poisson's ratio of C3N single-walled nanotubes (C3NSWNT). We find that C3NSWNT is stable and the ground state of the system is non-magnetic. The electronic properties and carrier mobilities of C3NSWNT can be adjusted by diameter and edge engineering. The electron mobility of (n,n) armchair C3NSWNT (A-C3NSWNT) is lower than that of (n,0) zigzag C3NSWNT (Z-C3NSWNT), but the hole mobility of (n,n) A-C3NSWNT is higher than that of (n,0) Z-C3NSWNT. Moreover, both A-C3NSWNT and Z-C3NSWNT can transfer from semiconductor to metal by tuning the electric field, and Z-C3NSWNT is more sensitive to the applied electric field than A-C3NSWNT due to smaller energy gap. But only A-C3NSWNT can transfer from semiconductor to metal by tuning strain, and be more suitable to the application in nano electromechanical switching devices. These research results may provide some theoretical support for the potential application and development of nanoelectronic devices based on C3NSWNT.



中文翻译:

单壁C 3 N纳米管的结构和电子性能

一维纳米管由于其优异和独特的电子,机械和热学性质,已成为纳米设备应用中必不可少的理想候选材料。通过密度泛函理论的第一原理方法,我们从理论上研究了C 3 N单壁纳米管(C 3 NSWNT)的结构稳定性,电子性能,载流子迁移率和泊松比。我们发现C 3 NSWNT稳定并且系统的基态是非磁性的。C 3 NSWNT的电子性质和载流子迁移率可以通过直径和边缘工程来调节。(n,n)扶手椅C 3 NSWNT(AC 3NSWNT)低于(n,0)之字形C 3 NSWNT(ZC 3 NSWNT),但(n,n)AC 3 NSWNT的空穴迁移率高于(n,0)ZC 3 NSWNT。而且,无论AC 3 NSWNT和ZC 3 NSWNT可以通过调整电场从半导体转移到金属,和ZC 3 NSWNT是更敏感于所施加的电场比AC 3由于较小的能隙NSWNT。但是只有AC 3NSWNT可以通过调节应变从半导体转移到金属,并且更适合于纳米机电开关设备中的应用。这些研究结果可能为基于C 3 NSWNT的纳米电子器件的潜在应用和开发提供一些理论支持。

更新日期:2020-07-17
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