Strain Effects on Properties of Phosphorene and Phosphorene Nanoribbons: a DFT and Tight Binding Study
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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 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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References
[1] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V and Firsov A A 2004 Science 306 666 doi: 10.1126/science.1102896[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 Science 323 610 doi: 10.1126/science.1167130[3] Splendiani A, Sun L, Zhang Y, Li T, Kim J, Chim C Y, Galli G and Wang F 2010 Nano Lett. 10 1271 doi: 10.1021/nl903868w[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 doi: 10.1038/nmat3673[5] Chen D and Pei Q 2017 Chem. Rev. 117 11239 doi: 10.1021/acs.chemrev.7b00019[6] Liu H, Neal A T, Zhu Z, Luo Z, Xu X, Tománek D and Ye P D 2014 ACS Nano 8 4033 doi: 10.1021/nn501226z[7] Li L, Yu Y, Ye G J, Ge Q, Ou X, Wu H, Feng D, Chen X H and Zhang Y 2014 Nat. Nanotechnol. 9 372 doi: 10.1038/nnano.2014.35[8] Du Y, Ouyang C, Shi S and Lei M 2010 J. Appl. Phys. 107 093718 doi: 10.1063/1.3386509[9] Qiao J, Kong X, Hu Z X, Yang F and Ji W 2014 Nat. Commun. 5 4475 doi: 10.1038/ncomms5475[10] Guo H, Lu N, Dai J, Wu X and Zeng X C 2014 J. Phys. Chem. C 118 14051 doi: 10.1021/jp505257g[11] Fuhrer M S and Hone J 2013 Nat. Nanotechnol. 8 146 doi: 10.1038/nnano.2013.30[12] Han X, Morgan Stewart H, Shevlin S A, Catlow C R A and Guo Z X 2014 Nano Lett. 14 4607 doi: 10.1021/nl501658d[13] Zhang R, Li B and Yang J 2015 J. Phys. Chem. C 119 2871 doi: 10.1021/jp5116564[14] Fei R Y L 2014 Nano Lett. 14 2884 doi: 10.1021/nl500935z[15] Hashmi A and Hong J 2015 J. Phys. Chem. C 119 9198 doi: 10.1021/jp511574n[16] Zheng Z D, Wang X C and Mi W B 2017 Physica E 94 148 doi: 10.1016/j.physe.2017.08.009[17] Ju W, Li T, Wang H, Yong Y and Sun J 2015 Chem. Phys. Lett. 622 109 doi: 10.1016/j.cplett.2015.01.038[18] Su X, Zhang R, Guo C, Zheng J and Ren Z 2014 Phys. Lett. A 378 745 doi: 10.1016/j.physleta.2013.12.044[19] Peng X, Wei Q and Copple A 2014 Phys. Rev. B 90 085402 doi: 10.1103/PhysRevB.90.085402[20] Kim K S, Zhao Y, Jang H, Lee S Y, Kim J M, Kim K S, Ahn J H, Kim P, Choi J Y and Hong B H 2009 Nature 457 706 doi: 10.1038/nature07719[21] Lee C, Wei X, Kysar J W and Hone J 2008 Science 321 385 doi: 10.1126/science.1157996[22] Castellanos Gomez A, Poot M, Steele G A, Zant H S J V D, Agraït N and Rubio Bollinger G 2012 Nanoscale Res. Lett. 7 233 doi: 10.1186/1556-276X-7-233[23] Rodin A S, Carvalho A and Castro Neto A H 2014 Phys. Rev. Lett. 112 176801 doi: 10.1103/PhysRevLett.112.176801[24] Son Y W, Cohen M L and Louie S G 2006 Phys. Rev. Lett. 97 216803 doi: 10.1103/PhysRevLett.97.216803[25] Ramasubramaniam A and Muniz A R 2014 Phys. Rev. B 90 085424 doi: 10.1103/PhysRevB.90.085424[26] Li W, Zhang G and Zhang Y W 2014 J. Phys. Chem. C 118 22368 doi: 10.1021/jp506996a[27] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169 doi: 10.1103/PhysRevB.54.11169[28] Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15 doi: 10.1016/0927-02569600008-0[29] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 doi: 10.1103/PhysRevLett.77.3865[30] Rudenko A N and Katsnelson M I 2014 Phys. Rev. B 89 201408 doi: 10.1103/PhysRevB.89.201408[31] Lu Y, Zhou D, Chang G, Guan S, Chen W, Jiang Y, Jiang J, Wang X s, Yang S A, Feng Y P, Kawazoe Y and Lin H 2016 NPJ Comput. Mater. 2 16011 doi: 10.1038/npjcompumats.2016.11[32] Yuan Y W and Cheng F 2017 AIP Adv. 7 075310 doi: 10.1063/1.4991494
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