Structural and electronic properties of a single Si chain doped zigzag AlN nanoribbon |
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| Institution: | 1. College of Physics and Information Technology, Shaanxi Normal University, Xian 710062, Shaanxi, PR China;2. State Key Laboratory for Mechanical Behavior of Materials, Xian Jiaotong University, Xian 710049, Shaanxi, PR China;1. Department of Physics, Faculty of Science, Beirut Arab University, P.O.Box 11 5020 Riad El Solh 11072809 Beirut, Lebanon;2. Department of Physics, Faculty of Science, Alexandria University, Moharram Bek, Alexandria 21511, Egypt;1. Department of Aerospace Engineering, Space Research Institute, MUT, Tehran, Iran;2. Department of Mechanical Engineering, Shahid Chamran University, Ahvaz, Iran;1. Department of Aerospace Engineering, Semnan University, Semnan, Iran;2. Physics Department, Qom Branch, Islamic Azad University, Qom, Iran;3. 316 South Maple Street, Hartford, MI 49057-1225, USA;4. Shahrekord Branch, Islamic Azad University, Shahrekord, Iran;1. Department of Physics, Himachal Pradesh University, Shimla, Himachal Pradesh 171005, India;2. Department of Physics, Govt. College Banjar, Distt. Kullu, Himachal Pradesh 175123, India |
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| Abstract: | The first-principles projector-augmented wave (PAW) potentials within the density function theory (DFT) framework have been used to determine the geometry structures and electronic properties of the zigzag edge AlN nanoribbons (ZAlNNRs) doped with a single Si chain under generalized gradient approximation (GGA). The average Al–Si, Si–Si, Al–N, Si–N, Al–H and N–H bond lengths are 2.39, 2.16, 1.83, 1.74, 1.59 and 1.03 Å, respectively. Pure 7-ZAlNNR is an indirect semiconductor with a large band gap of 2.235 eV, while a semiconductor to metal transformation is taken place after a single Si chain substituting for a single Al–N chain at various positions. In pure 7-ZAlNNR, the HVB and LCB are mainly attributed to the edge N and Al atoms, respectively, while in a single Si chain substituting doped 7-ZAlNNR, the HVB and LCB are mainly attributed to the Si atoms. The Al–N, Al–H and Al–Si bonds are ionic bond, the Si–Si and Si–H bonds are covalent bond, the N–H and N–Si bonds are covalent bond modified ionic bond. |
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| Keywords: | AlN nanoribbon A single Si chain doping Structural and electronic properties First-principles |
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