期刊名称：Journal of Computational Science and Technology
电子版ISSN：1881-6894
出版年度：2013
卷号：7
期号：2
页码：231-238
DOI：10.1299/jcst.7.231
出版社：The Japan Society of Mechanical Engineers
摘要：Even though there have been many efforts to develop carbon nanotube (CNT)-based electronic devices and sensors, drastic variation of the electronic functions depending on fabrication process has been reported. The authors have also validated the possibility of a highly sensitive strain sensor using various resins in which multi-walled CNTs (MWNTs) were dispersed uniformly, however, the strain sensitivity of the developed sensors fluctuated significantly. Therefore, it is indispensable for clarifying the dominant factors which change the electronic state of a deformed CNT for assuring the stable performance of the devices. In this study, the relationship between the deformation characteristic of a CNT under strain and its electronic properties was analyzed by using molecular dynamics analysis and the first principle calculation based on density functional theory (DFT). Orbital hybridization were found to occur when the local curvature exceeded about 0.3Å-1, inducing the decrease in the band gap.
关键词：Carbon Nanotube;Graphene Nanoribbon;Strain;Density Functional Theory;Molecular Dynamics Simulation;Electronic Band Structure
