摘要
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.
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.
作者
张若愚
郑继明
姜振益
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 35 Application of Science and Technology International Cooperation Base, Institute of Photonics 35 Photon-Technology, Northwest University, Xi＇an 710069)
基金
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
the State Key Laboratory of Transient Optics and Photonics Technology 2015 Annual Open Fund under Grant No SKLST200915
