中国物理B ›› 2014, Vol. 23 ›› Issue (4): 47307-047307.doi: 10.1088/1674-1056/23/4/047307

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Electronic and transport properties of V-shaped defect zigzag MoS2 nanoribbons

李新梅a, 龙孟秋a, 崔丽玲a b, 肖金a, 徐慧a   

  1. a Institute of Super-microstructure and Ultrafast Process in Advanced Materials, School of Physics and Electronics,Central South University, Changsha 410083, China;
    b School of Science, Hunan University of Technology, Zhuzhou 412007, China
  • 收稿日期:2013-08-09 修回日期:2013-09-10 出版日期:2014-04-15 发布日期:2014-04-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 21103232, 51272291, and 11174371).

Electronic and transport properties of V-shaped defect zigzag MoS2 nanoribbons

Li Xin-Mei (李新梅)a, Long Meng-Qiu (龙孟秋)a, Cui Li-Ling (崔丽玲)a b, Xiao Jin (肖金)a, Xu Hui (徐慧)a   

  1. a Institute of Super-microstructure and Ultrafast Process in Advanced Materials, School of Physics and Electronics,Central South University, Changsha 410083, China;
    b School of Science, Hunan University of Technology, Zhuzhou 412007, China
  • Received:2013-08-09 Revised:2013-09-10 Online:2014-04-15 Published:2014-04-15
  • Contact: Long Meng-Qiu, Xu Hui E-mail:mqlong@csu.edu.cn;cmpxhg@csu.edu.cn
  • About author:73.63.-b; 73.23.-b
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 21103232, 51272291, and 11174371).

摘要: Based on the nonequilibrium Green's function (NEGF) in combination with density functional theory (DFT) calculations, we study the electronic structures and transport properties of zigzag MoS2 nanoribbons (ZMNRs) with V-shaped vacancy defects on the edge. The vacancy formation energy results show that the zigzag vacancy is easier to create on the edge of ZMNR than the armchair vacancy. Both of the defects can make the electronic band structures of ZMNRs change from metal to semiconductor. The calculations of electronic transport properties depict that the currents drop off clearly and rectification ratios increase in the defected systems. These effects would open up possibilities for their applications in novel nanoelectronic devices.

关键词: transport property, zigzag MoS2 nanoribbons, V-shaped defect, first-principles

Abstract: Based on the nonequilibrium Green's function (NEGF) in combination with density functional theory (DFT) calculations, we study the electronic structures and transport properties of zigzag MoS2 nanoribbons (ZMNRs) with V-shaped vacancy defects on the edge. The vacancy formation energy results show that the zigzag vacancy is easier to create on the edge of ZMNR than the armchair vacancy. Both of the defects can make the electronic band structures of ZMNRs change from metal to semiconductor. The calculations of electronic transport properties depict that the currents drop off clearly and rectification ratios increase in the defected systems. These effects would open up possibilities for their applications in novel nanoelectronic devices.

Key words: transport property, zigzag MoS2 nanoribbons, V-shaped defect, first-principles

中图分类号:  (Electronic transport in nanoscale materials and structures)

  • 73.63.-b
73.23.-b (Electronic transport in mesoscopic systems)