Electronic and transport properties of V-shaped defect zigzag MoS2 nanoribbons
Based on the nonequilibrium Green＇s function （NEGF） in combination with density functional theory （DFT） calcu- lations, 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...
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| Published in | 中国物理B：英文版 no. 4; pp. 557 - 561 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
01.04.2014
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| Subjects | |
| Online Access | Get full text |
| ISSN | 1674-1056 2058-3834 |
| DOI | 10.1088/1674-1056/23/4/047307 |
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| Abstract | Based on the nonequilibrium Green＇s function （NEGF） in combination with density functional theory （DFT） calcu- lations, 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. |
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| AbstractList | Based on the nonequilibrium Green＇s function （NEGF） in combination with density functional theory （DFT） calcu- lations, 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. |
| Author | 李新梅 龙孟秋 崔丽玲 肖金 徐慧 |
| AuthorAffiliation | Institute of Super-microstructure and Ultrafast Process in Advanced Materials, School of Physics and Electronics, Central South University, Changsha 410083, China School of Science, Hunan University of Technology, Zhuzhou 412007, China |
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| Notes | transport property, zigzag MoS2 nanoribbons, V-shaped defect, first-principles 11-5639/O4 Based on the nonequilibrium Green＇s function （NEGF） in combination with density functional theory （DFT） calcu- lations, 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. |
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| Snippet | Based on the nonequilibrium Green＇s function （NEGF） in combination with density functional theory （DFT） calcu- lations, we study the electronic structures... |
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| StartPage | 557 |
| SubjectTerms | MoS2 密度泛函理论 电子能带结构 电子输运性质 纳米带 缺损 非平衡格林函数 |
| Title | Electronic and transport properties of V-shaped defect zigzag MoS2 nanoribbons |
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