Density functional theory calculations for armchair stanene nanoribbons with fluorine and sulfur functionalization

作者：Zhang, J.; Lang, X. Y.^*; Jiang, Q.^*

来源：Physica E: Low-Dimensional Systems and Nanostructures , 2018, 101: 71-77.

DOI：10.1016/j.physe.2018.03.014

• MAGNETIC-PROPERTIES
• GRAPHENE NANORIBBONS
• SILICENE
• TRANSISTORS
• NANOTUBES
• GERMANENE
• SURFACES

A systematic density functional theory calculation has been carried out to study the effect of edge terminating of F and S elements with different edge natures on the structure and electronic properties of armchair stanene nanoribbons (ASnNRs). Moreover, the corresponding size (ribbon width N-a) dependence on these properties is also considered. The energy gap was found to be oscillated as a function of N-a and could be classified into three distinct groups of 3m, 3m + 1 and 3m + 2. In addition, the energy gaps of ASnNRs saturated by S atoms differ from that did by F and H atoms in vibration trends as well VBM and CBM changes, where the energy gap is a direct energy gap with a moderate size.

• 出版日期2018-7
• 单位吉林大学