Ab Initio Study of Temperature, Humidity, and Covalent Functionalization-Induced Bandgap Change of Single-Walled Carbon Nanotubes

被引：20

作者：

Chen, Xian-Ping ^{[1
,2
]}

Yang, Ning ^{[2
]}

Jiang, Jun-Ke ^{[2
]}

Liang, Qiu-Hua ^{[2
]}

Yang, Dao-Guo ^{[2
]}

Zhang, Guo-Qi ^{[3
]}

Ren, Tian-Ling ^{[1
]}

机构：

[1] Tsinghua Univ, Inst Microelect, Beijing 100084, Peoples R China

[2] Guilin Univ Elect Technol, Fac Electromech Engn, Guilin 541004, Peoples R China

[3] Delft Univ Technol, Delft Inst Microsyst & Nanoelect, NL-2628 CD Delft, Netherlands

来源：

IEEE ELECTRON DEVICE LETTERS | 2015年 / 36卷 / 06期

基金：

中国国家自然科学基金;

关键词：

SWCNTs; electronic properties; DFT; covalent functionalization; ELECTRONIC-PROPERTIES; CONDUCTIVITY;

D O I：

10.1109/LED.2015.2425046

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

The effects of temperature, humidity, and covalent functionalization on the bandgap of single-walled carbon nanotubes (SWCNTs) are systematically investigated by ab initio calculations. The bandgap of SWCNTs has been found to decrease with the increase of temperature. Analysis of humidity effect indicates that water adsorption on the outer wall of SWCNTs widens the bandgap, but when the water molecules are adsorbed on the inner wall, SWCNTs with different radii and chiralities show different bandgap changes. We also show that covalent functionalization of SWCNTs leads to drastic deformation of the tube. Upon increasing the functional groups, the deformation is more obvious. It is worth noting that the tube deformation also greatly contributes to the change of the bandgap.

引用

页码：606 / 608

页数：3

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