Choi Jong Woan, Lee Changhoon, Osawa Eiji, Lee Ji Young, Sur Jung Chul, Lee Kee Hag
Department of Semiconductor and Display, Wonkwang University, Iksan 54538, Korea.
Max Planck POSTECH Center for Complex Phase of Materials, Pohang University of Science and Technology, Pohang 37673, Korea.
Nanomaterials (Basel). 2021 Nov 8;11(11):2995. doi: 10.3390/nano11112995.
In this study, the B3LYP hybrid density functional theory was used to investigate the electromechanical characteristics of C fullerene with and without point charges to model the effect of the surface of the gate electrode in a C single-electron transistor (SET). To understand electron tunneling through C fullerene species in a single-C transistor, descriptors of geometrical atomic structures and frontier molecular orbitals were analyzed. The findings regarding the node planes of the lowest unoccupied molecular orbitals (LUMOs) of C and both the highest occupied molecular orbitals (HOMOs) and the LUMO of the C anion suggest that electron tunneling of pristine C prolate spheroidal fullerene could be better in the major axis orientation when facing the gate electrode than in the major (longer) axis orientation when facing the Au source and drain electrodes. In addition, we explored the effect on the geometrical atomic structure of C by a single-electron addition, in which the maximum change for the distance between two carbon sites of C is 0.02 Å.
在本研究中，采用B3LYP杂化密度泛函理论来研究带有和不带有点电荷的C富勒烯的机电特性，以模拟C单电子晶体管（SET）中栅电极表面的影响。为了理解单C晶体管中电子通过C富勒烯物种的隧穿情况，分析了几何原子结构和前沿分子轨道的描述符。关于C的最低未占据分子轨道（LUMO）以及C阴离子的最高占据分子轨道（HOMO）和LUMO的节点平面的研究结果表明，原始C扁长椭球形富勒烯在面对栅电极时，其在长轴方向上的电子隧穿可能比面对金源极和漏电极时在长（主）轴方向上的电子隧穿更好。此外，我们研究了单电子添加对C几何原子结构的影响，其中C的两个碳位点之间距离的最大变化为0.02 Å。
