Zhang Liuyue, Zhao Jianwei, Cheng Na, Chen Zhidong
College of Material and Textile Engineering, China-Australia Institute for Advanced Materials and Manufacturing, Jiaxing University, Jiaxing 314001, China.
School of Materials Science and Engineering, Changzhou University, Changzhou, 213000, China.
Phys Chem Chem Phys. 2020 Feb 14;22(6):3584-3591. doi: 10.1039/c9cp06461c. Epub 2020 Jan 29.
The intrinsic electronic and transport properties of a series of zigzag graphene nanoribbons (ZGNRs) have been investigated systematically using density functional theory coupled with the non-equilibrium Green's function (NEGF) method. It is found that ZGNRs with various ribbon widths have completely different transport properties under bias, depending on whether the number of zigzag chains is odd or even. ZGNRs with odd number except 1-ZGNR possess small current regardless of the bias applied. In contrast, ZGNRs with even number have much larger current and behave as a resistor having a linear current-voltage relationship. The results also reveal that the narrow ZGNRs, e.g., 1-ZGNR and 2-ZGNR, have different transport behaviors, which are governed by the edge-effect and the unique electronic structure.
利用密度泛函理论结合非平衡格林函数(NEGF)方法,系统地研究了一系列锯齿形石墨烯纳米带(ZGNRs)的本征电子和输运性质。研究发现,不同带隙宽度的ZGNRs在偏压下具有完全不同的输运性质,这取决于锯齿链的数量是奇数还是偶数。除1-ZGNR外,奇数个锯齿链的ZGNRs无论施加何种偏压,电流都很小。相比之下,偶数个锯齿链的ZGNRs具有大得多的电流,并且表现为具有线性电流-电压关系的电阻器。结果还表明,窄的ZGNRs,如1-ZGNR和2-ZGNR,具有不同的输运行为,这由边缘效应和独特的电子结构决定。