Chiral vectors-tunable electronic property of MoS2 nanotubes |
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| Institution: | 1. School of Manufacturing Science and Engineering, Sichuan University, Chengdu 610065, PR China;2. Institute of New Energy and Low Carbon Technology, Sichuan University, Chengdu 610041, PR China;1. Department of Mechanical Engineering, Najafabad Branch, Islamic Azad University, Najafabad, Iran;2. Shahrekord University, Faculty of Engineering, P.O. Box 115, Shahrekord, Iran;1. Departamento de Investigación en Física, Universidad de Sonora, Apdo. Postal 5-88, 83190 Hermosillo, Sonora, México;2. CONACYT - Departamento de Investigación en Física, Universidad de Sonora, Apdo. Postal 5-88, 83190, Hermosillo, Sonora, México;3. Grupo de Espectroscopia y Laser, Universidad Popular del Cesar, C.P. 2503 Valledupar, Cesar, Colombia;4. Departamento de Ingeniería Química y Metalurgia, Universidad de Sonora, Rosales y Luis Encinas S/N, Hermosillo, Sonora, México;1. College of Materials Science and Engineering, China Jiliang University, Hangzhou 310018, China;2. College of Optical and Electronic technology, China Jiliang University, Hangzhou, 310018, China;1. College of Physics and Electronics, Shandong Normal University, Jinan 250014, China;2. School of Physics, Shandong University, Jinan 250100, China;1. School of Civil Engineering, Shandong University, Jinan 250061, China;2. School of Mechanical Engineering, Shandong University, Jinan 250061, China;3. Research Center of Geotechnical and Structural Engineering, Shandong University, Jinan 250061, China;1. School of Mechanical Engineering, Hebei University of Technology, Tianjin 300130, PR China;2. Center for Composite Materials and Structures, Harbin Institute of Technology, Harbin 150080, PR China |
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| Abstract: | It has been demonstrated that the mechanical and electronic properties of materials change significantly when the external dimension are confined to the nanoscale. Consequently, one-dimensional (1D) transition-metal dichalcogenide (TMDC) nanotubes (NTs), obtained from scrolling 2D TMDC, have attracted much attentions because of their intriguing properties and the chirality plays a key role in affecting the electronic properties. Taking the amount of speculations on the mechanism and the increasing needs for better device design and performance control, understanding the effect of chirality on the electronic properties is timely and relevant. Here, MoS2 NTs are comprehensively studied by first-principles calculations. The results show that the armchair (6≤ch≤14) exhibits the indirect-band-gap and zigzag (10≤ch≤20) with direct-band-gap. Moreover, the carrier mobility is enhanced with the decrease of radial length, in accord with the smaller effective mass of hole and electron for both types NTs. Finally, the formation energy showed that the smaller the radial diameters is, the harder the NTs is to form. Moreover, the similarity of lattice parameters and formation energy implies a potential possibility of transition between two types of NTs with low index chiral vectors, such as ANT(6,6)/ZNT(10,0). |
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| Keywords: | Chiral vectors Formation energy First principles calculations |
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