Bending-induced phase transition in monolayer black phosphorus

doi:10.1088/1674-1056/24/8/086401

中国物理B ›› 2015, Vol. 24 ›› Issue (8): 86401-086401.doi: 10.1088/1674-1056/24/8/086401

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Bending-induced phase transition in monolayer black phosphorus

潘斗兴^{a c}, 王自强^a, 郭万林^b

a State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, China;
b State Key Laboratory of Mechanics and Control for Mechanical Structures and Key Laboratory for Intelligent Nano Materials and Devices (MOE), Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China;
c University of Chinese Academy of Sciences, Beijing 100049, China

收稿日期:2015-01-23 修回日期:2015-03-30 出版日期:2015-08-05 发布日期:2015-08-05
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11021262, 11172303, and 11132011) and the National Basic Research Program of China (Grant No.2012CB937500).

Bending-induced phase transition in monolayer black phosphorus

Pan Dou-Xing (潘斗兴)^{a c}, Wang Tzu-Chiang (王自强)^a, Guo Wan-Lin (郭万林)^b

a State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, China;
b State Key Laboratory of Mechanics and Control for Mechanical Structures and Key Laboratory for Intelligent Nano Materials and Devices (MOE), Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China;
c University of Chinese Academy of Sciences, Beijing 100049, China

Received:2015-01-23 Revised:2015-03-30 Online:2015-08-05 Published:2015-08-05
Contact: Pan Dou-Xing E-mail:pandx@lnm.imech.ac.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11021262, 11172303, and 11132011) and the National Basic Research Program of China (Grant No.2012CB937500).

摘要/Abstract

摘要：

Bending-induced phase transition in monolayer black phosphorus is investigated through first principles calculations. By wrapping the layer into nanotubes along armchair and zigzag directions with different curvatures, it is found that phase transitions of the tubes occur when radius of curvature is smaller than 5 Å in bending along the zigzag direction, while the tubes remain stable along the armchair direction. Small zigzag tubes with odd numbered monolayer unit cells tend to transfer toward armchair-like phases, but the tubes with even numbered monolayer unit cells transfer into new complex bonding structures. The mechanism for the bending-induced phase transition is revealed by the comprehensive analyses of the bending strain energies, electron density distributions, and band structures. The results show significant anisotropic bending stability of black phosphorus and should be helpful for its mechanical cleavage fabrication in large size.

关键词: bending, monolayer black phosphorus, phase transition

Abstract:

Key words: bending, monolayer black phosphorus, phase transition

中图分类号: (Structural transitions in nanoscale materials)

64.70.Nd

71.15.Nc (Total energy and cohesive energy calculations) 71.20.-b (Electron density of states and band structure of crystalline solids) 73.63.Fg (Nanotubes)

潘斗兴, 王自强, 郭万林. Bending-induced phase transition in monolayer black phosphorus[J]. 中国物理B, 2015, 24(8): 86401-086401.

Pan Dou-Xing (潘斗兴), Wang Tzu-Chiang (王自强), Guo Wan-Lin (郭万林). Bending-induced phase transition in monolayer black phosphorus[J]. Chin. Phys. B, 2015, 24(8): 86401-086401.

参考文献 39

[1]	Koenig S, Doganov R, Schmidt H, Castro Neto A and Özyilmaz B 2014 Appl. Phys. Lett. 104 103106
[2]	Xia F N, Wang H and Jia Y C 2014 Nat. Commun. 5 4458
[3]	Li L K, Yu Y J, Ye G J, Ge Q Q, Ou X D, Wu H, Feng D L, Chen X H and Zhang Y B 2014 Nat. Nanotechnol. 9 372.
[4]	Lu W L, Nan H Y, Hong J H, Chen Y M, Zhu C, Liang Z, Ma X Y, Ni Z H, Jin C H and Zhang Z 2014 Nano Res. 7 853
[5]	Burdett J K and MacLarnan T J 1981 J. Chem. Phys. 75 5764
[6]	Hoffmann R 1988 Solids and Surfaces (New York: Wiley-VCH)
[7]	Seo D K and Hoffmann R 1999 J. Solid State Chem. 147 26
[8]	Katzke H and Tolèdano P 2008 Phys. Rev. B 77 024109
[9]	Boulfelfel S E, Seifert G, Grin Y and Leoni S 2012 Phys. Rev. B 85 014110
[10]	Wu J Y, Nagao S, He J Y and Zang Z L 2011 Nano Lett. 11 5264
[11]	Stepkova V, Matron P and Hlinka J 2012 J. Phys.: Condens. Matter 24 212201
[12]	Milchev A and Binder K 2013 Europhys. Lett. 102 58003
[13]	Zhao J H, Kou L Z, Jiang J W and Rabczuk T 2014 Nanotechnol. 25 295701
[14]	Guo H Y, Lu N, Dai J, Wu X J and Zeng X C 2014 J. Phys. Chem. C 118 14051
[15]	Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
[16]	Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
[17]	Kresse G and Furthmuller J 1996 Comput. Mater. Sci. 6 15
[18]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[19]	Blochl P E 1994 Phys. Rev. B 50 17953
[20]	Kresse G and Hafner J 1993 Phys. Rev. B 47 558
[21]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[22]	Brown A and Rundqvist S 1965 Acta Cryst. 19 684
[23]	Lange S, Schmidt P and Nilges T 2007 Inorg. Chem. 46 4028
[24]	Barnett R N and Landman U 1993 Phys. Rev. B 48 2081
[25]	Kühne T D, Krack M, Mohamed F R and Parrinello M 2007 Phys. Rev. Lett. 98 066401
[26]	Pan D X 2015 Chin. Sci. Bull. 60 746 (in Chinese)
[27]	Guan J, Zhu Z and Tománek D 2014 Phys. Rev. Lett. 113 226801
[28]	Frenking G and Shaik S 2014 The Chemical Bond (New York: Wiley-VCH)
[29]	Albright T A, Burdett J K and Whangbo M H 1985 Orbital Interactions in Chemistry (New York: Wiley-VCH)
[30]	Castellanos-Gomez A, Vicarelli L, Prada E, Island J O, Narasimha-Acharya K L, Blanter S I, Groenendijk D J, Buscema M, Steele G A, Alvarez J V, Zandbergen H W, Palacios J J and van der Zant H S J 2014 2D Mater. 1 025001
[31]	Peierls E 1955 Quantum Theory of Solids (Oxford: Clarendon Press)
[32]	Mintmire J W, Dunlap B I and White C T 1992 Phys. Rev. Lett. 68 631
[33]	Saito R, Fujita M, Dresselhaus G and Dresselhaus M S 1992 Phys. Rev. B 46 1804
[34]	Harigaya K and Fujita M 1993 Phys. Rev. B 47 16563
[35]	Okahara K, Tanaka K, Aoki H, Sato T and Yamabe T 1994 Chem. Phys. Lett. 219 462
[36]	Seifert G and Hernández E 2000 Chem. Phys. Lett. 318 355
[37]	Viet N A, Ajiki H and Ando T 1994 J. Phys. Soc. Jpn. 63 3036
[38]	Togo A, Oba F and Tanaka I 2008 Phys. Rev. B 78 134106
[39]	Togo A and Tanaka I 2013 Phys. Rev. B 87 184104

Bending-induced phase transition in monolayer black phosphorus

Bending-induced phase transition in monolayer black phosphorus

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