Two-dimensional arsenic monolayer sheet predicted from first-principles

doi:10.1088/1674-1056/24/3/036301

中国物理B ›› 2015, Vol. 24 ›› Issue (3): 36301-036301.doi: 10.1088/1674-1056/24/3/036301

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

Two-dimensional arsenic monolayer sheet predicted from first-principles

濮春英^a, 叶小涛^b, 蒋华龙^a, 张飞武^{c d}, 卢志文^a, 何俊宝^a, 周大伟^a

a College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China;
b College of Computer Science and Technology, Henan Polytechnic University, Jiaozuo 454000, China;
c Nanochemistry Research Institute, Curtin University, Perth, WA-6845, Australia;
d State Key Laboratory of Ore Deposit Geochemistry, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang 550002, China

收稿日期:2014-08-12 修回日期:2014-09-28 出版日期:2015-03-05 发布日期:2015-03-05
基金资助:
Projected supported by the Henan Joint Funds of the National Natural Science Foundation of China (Grant Nos. U1304612 and U1404608), the National Natural Science Foundation of China (Grant Nos. 51374132 and 11404175), the Special Fund for Theoretical Physics of China (Grant No. 11247222), and Nanyang Normal University Science Foundation, China (Grant Nos. ZX2012018 and ZX2013019).

Two-dimensional arsenic monolayer sheet predicted from first-principles

Pu Chun-Ying (濮春英)^a, Ye Xiao-Tao (叶小涛)^b, Jiang Hua-Long (蒋华龙)^a, Zhang Fei-Wu (张飞武)^{c d}, Lu Zhi-Wen (卢志文)^a, He Jun-Bao (何俊宝)^a, Zhou Da-Wei (周大伟)^a

a College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China;
b College of Computer Science and Technology, Henan Polytechnic University, Jiaozuo 454000, China;
c Nanochemistry Research Institute, Curtin University, Perth, WA-6845, Australia;
d State Key Laboratory of Ore Deposit Geochemistry, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang 550002, China

Received:2014-08-12 Revised:2014-09-28 Online:2015-03-05 Published:2015-03-05
Contact: Zhou Da-Wei E-mail:zhoudawei@nynu.edu.cn
Supported by:
Projected supported by the Henan Joint Funds of the National Natural Science Foundation of China (Grant Nos. U1304612 and U1404608), the National Natural Science Foundation of China (Grant Nos. 51374132 and 11404175), the Special Fund for Theoretical Physics of China (Grant No. 11247222), and Nanyang Normal University Science Foundation, China (Grant Nos. ZX2012018 and ZX2013019).

摘要/Abstract

摘要：

Using first-principles calculations, we investigate the two-dimensional arsenic nanosheet isolated from bulk gray arsenic. Its dynamical stability is confirmed by phonon calculations and molecular dynamics analyzing. The arsenic sheet is an indirect band gap semiconductor with a band gap of 2.21 eV in the hybrid HSE06 functional calculations. The valence band maximum (VBM) and the conduction band minimum (CBM) are mainly occupied by the 4p orbitals of arsenic atoms, which is consistent with the partial charge densities of VBM and CBM. The charge density of the VBM G point has the character of a π bond, which originates from p orbitals. Furthermore, tensile and compressive strains are applied in the armchair and zigzag directions, related to the tensile deformations of zigzag and armchair nanotubes, respectively. We find that the ultimate strain in zigzag deformation is 0.13, smaller than 0.18 of armchair deformation. The limit compressive stresses of single-layer arsenic along armchair and zigzag directions are -4.83 GPa and -4.76 GPa with corresponding strains of -0.15 and -0.14, respectively.

关键词: arsenic sheet, hybrid density functional, strain

Abstract:

Key words: arsenic sheet, hybrid density functional, strain

中图分类号: (First-principles theory)

63.20.dk

63.20.D- (Phonon states and bands, normal modes, and phonon dispersion) 62.25.-g (Mechanical properties of nanoscale systems)

濮春英, 叶小涛, 蒋华龙, 张飞武, 卢志文, 何俊宝, 周大伟. Two-dimensional arsenic monolayer sheet predicted from first-principles[J]. 中国物理B, 2015, 24(3): 36301-036301.

Pu Chun-Ying (濮春英), Ye Xiao-Tao (叶小涛), Jiang Hua-Long (蒋华龙), Zhang Fei-Wu (张飞武), Lu Zhi-Wen (卢志文), He Jun-Bao (何俊宝), Zhou Da-Wei (周大伟). Two-dimensional arsenic monolayer sheet predicted from first-principles[J]. Chin. Phys. B, 2015, 24(3): 36301-036301.

参考文献 42

[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
[2]	Novoselov K S, Geim A K, Morozov S V, Jiang D, Katsnelson M I, Grigorieva I V, Dubonos S V and Firsov A A 2005 Nature 438 197
[3]	Wu H Q, Linghu C Y, Lü H M and Qian H 2013 Chin. Phys. B 22 098106
[4]	Wang X R, Shi Y and Zhang R 2013 Chin. Phys. B 22 098505
[5]	Xu W Y, Huang L, Que Y D, Li E, Zhang H G, Lin X, Wang Y L, Du S X and Gao H J 2014 Chin. Phys. B 23 098101
[6]	Jin C, Lin F, Suenaga K and Iijima S 2009 Phys. Rev. Lett. 102 195505
[7]	Şahin H, Cahangirov S, Topsakal M, Bekaroglu E, Akturk E, Senger R T and Ciraci S 2009 Phys. Rev. B 80 155453
[8]	Dai J, Zhao Y, Wu X J, Yang J L and Zeng X C 2013 J. Phys. Chem. Lett. 4 561
[9]	Mak K F, Lee C G and Hone J 2010 Phys. Rev. Lett. 105 136805
[10]	Coleman J N, Lotya M, O'Neill A, et al. 2011 Science 331 568
[11]	Feng J, Sun X, Wu C, Peng L, Lin C, Hu S, Yang J and Xie Y 2011 J. Am. Chem. Soc. 133 17832
[12]	Feng J, Peng L, Wu C, Sun X, Hu S, Lin C, Dai J, Yang J and Xie Y 2012 Adv. Mater. 24 1969
[13]	Sun Y F, Cheng H, Gao S, Sun Z H, Liu Q H, Liu Q, Lei F C, Yao T, He J F, Wei S Q and Xie Y 2012 Angew. Chem., Int. Ed. 51 8727
[14]	Xu M S, Yang T, Shi M M, Wu G and Chen H Z 2013 Chem. Rev. 113 3766
[15]	Peng Q and De S 2013 RSC Adv. 3 24337
[16]	Osada M and Sasaki T 2012 Adv. Mater. 24 210
[17]	Zhuang H L, Singh A K and Hennig R G 2013 Phys. Rev. B 87 165415
[18]	Freeman C L, Claeyssens F and Allan N L 2006 Phys. Rev. Lett. 96 066102
[19]	Cahangirov S, Topsakal E, Aktürk M, Şahin H and Ciraci S 2009 Phys. Rev. Lett. 102 236804
[20]	Lin C L, Arafune R, Kawahara K, Kanno M, Tsukahara N, Minamitani E, Kim Y, Kawai M and Takagi N 2013 Phys. Rev. Lett. 110 076801
[21]	Vogt P, De Padova P, Quaresima C, Avila J, Frantzeskakis E, Asensio M C, Resta A, Ealet B and Lay G L 2012 Phys. Rev. Lett. 108 155501
[22]	Fleurence A, Friedlein R, Ozaki T, Kawai H, Wang Y and Yamada-Takamura Y 2012 Phys. Rev. Lett. 108 245501
[23]	Chen L, Liu C C, Feng B, He X, Cheng P, Ding Z J, Meng S, Yao Y G and Wu K H 2012 Phys. Rev. Lett. 109 056804
[24]	Gao J F and Zhao J J 2012 Sci. Rep. 2 861
[25]	Zhou X F, Dong X, Oganov A R, Zhu Q, Tian Y J and Wang H T 2014 Phys. Rev. Lett. 112 085502
[26]	Wu X J, Dai J, Zhao Y, Zhuo Z W, Yang J L and Zeng X C 2012 ACS Nano 6 7443
[27]	Yu X, Li L, Xu X W and Tang C C 2012 J. Phys. Chem. C 116 20075
[28]	Li L F, Lu S Z, Pan J B, Qin Z H, Wang Y Q, Wang Y L, Cao G Y, Du S X and Gao H J 2014 Adv. Mater. 26 4820
[29]	Liu H S, Gao J F and Zhao J J 2013 Sci. Rep. 3 3238
[30]	Sergeeva A P, Popov I A, Piazza Z A, Li W L, Romanescu C, Wang L S and Boldyrev A I 2014 Acc. Chem. Res. 47 1349
[31]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[32]	Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[33]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[34]	Heyd J, Scuseria G E and Ernzerhof M 2003 J. Chem. Phys. 118 8207
[35]	Togo A, Oba F and Tanaka I 2008 Phys. Rev. B 78 134106
[36]	Voon L C L Y, Sandberg E, Aga R S and Farajian A A 2010 Appl. Phys. Lett. 97 163114
[37]	Houssa M, Pourtois G, Afanasév V V, et al. 2011 Appl. Phys. Lett. 98 223107
[38]	Ding Y and Wang Y L 2012 Appl. Phys. Lett. 100 083102
[39]	Zhao J J, Zhou X L, Chen X S, Wang J L and Jellinek J 2006 Phys. Rev. B 73 115418
[40]	Zhuang H L and Hennig R G 2013 J. Phys. Chem. C 117 20440
[41]	Gul R 2014 Europhys. Lett. 105 37012
[42]	Kuc A, Zibouche N and Heine T 2011 Phys. Rev. B 83 245213

Two-dimensional arsenic monolayer sheet predicted from first-principles

Two-dimensional arsenic monolayer sheet predicted from first-principles

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