| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Strain Effects on Properties of Phosphorene and Phosphorene Nanoribbons: a DFT and Tight Binding Study |
| Ruo-Yu Zhang1, Ji-Ming Zheng2**, Zhen-Yi Jiang1** |
1Department of Physics, Northwest University, Xi'an 710069
2National Key Laboratory of Photoelectric Technology and Functional Materials (Culture Base) in Shaanxi Province, National Photoelectric Technology and Functional Materials & Application of Science and Technology International Cooperation Base, Institute of Photonics & Photon-Technology, Northwest University, Xi'an 710069
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| Cite this article: |
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Ruo-Yu Zhang, Ji-Ming Zheng, Zhen-Yi Jiang 2018 Chin. Phys. Lett. 35 017302 |
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Abstract We perform comprehensive density functional theory calculations of strain effect on electronic structure of black phosphorus (BP) and on BP nanoribbons. Both uniaxial and biaxial strain are applied, and the dramatic change of BP's band structure is observed. Under 0–8% uniaxial strain, the band gap can be modulated in the range of 0.55–1.06 eV, and a direct–indirect band gap transition causes strain over 4% in the $y$ direction. Under 0–8% biaxial strain, the band gap can be modulated in the range of 0.35–1.09 eV, and the band gap maintains directly. Applying strain to BP nanoribbon, the band gap value reduces or enlarges markedly either zigzag nanoribbon or armchair nanoribbon. Analyzing the orbital composition and using a tight-binding model we ascribe this band gap behavior to the competition between effects of different bond lengths on band gap. These results would enhance our understanding on strain effects on properties of BP and phosphorene nanoribbon.
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Received: 28 August 2017
Published: 17 December 2017
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| PACS: |
73.22.-f
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(Electronic structure of nanoscale materials and related systems)
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73.90.+f
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(Other topics in electronic structure and electrical properties of surfaces, interfaces, thin films, and low-dimensional structures)
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73.20.-r
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(Electron states at surfaces and interfaces)
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| Fund: Supported by the National Natural Science Foundation of China under Grant Nos 51572219 and 11447030, the Natural Science Foundation of Shaanxi Province of China under Grant Nos 2014JM2-1008 and 2015JM1018, and the State Key Laboratory of Transient Optics and Photonics Technology 2015 Annual Open Fund under Grant No SKLST200915. |
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