Strain Effects on Properties of Phosphorene and Phosphorene Nanoribbons: a DFT and Tight Binding Study

Ruo-Yu Zhang; Ji-Ming Zheng; Zhen-Yi Jiang

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Strain Effects on Properties of Phosphorene and Phosphorene Nanoribbons: a DFT and Tight Binding Study

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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 0.55-1.06eV,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 0.35-1.09eV,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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《中国物理快报：英文版》 |2018年第1期|85-89|共5页
作者
Ruo-Yu Zhang; Ji-Ming Zheng; Zhen-Yi Jiang;
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Department of Physics, Northwest University, Xi'an 710069;

National 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;

Department of Physics, Northwest University, Xi'an 710069;

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Strain Effects on Properties of Phosphorene and Phosphorene Nanoribbons: a DFT and Tight Binding Study

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