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
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.
Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V and Firsov A A 2004 Science306 666
[2]
Elias D C, Nair R R, Mohiuddin T M, Morozov S V, Blake P, Halsall M P, Ferrari A C, Boukhvalov D W, Katsnelson M I, Geim A K and Novoselov K S 2009 Science323 610
[3]
Splendiani A, Sun L, Zhang Y, Li T, Kim J, Chim C Y, Galli G and Wang F 2010 Nano Lett.10 1271
[4]
Najmaei S, Liu Z, Zhou W, Zou X, Shi G, Lei S, Yakobson B I, Idrobo J C, Ajayan P M and Lou J 2013 Nat. Mater.12 754
2018, Vol. 35 
