First-principles study of stacking effect on second harmonic generation of graphene-like two-dimensional silicon carbide

Shi Jia-Yu; Lan You-Zhao

doi:10.7498/aps.67.20181337

Abstract

Two-dimensional layered silicon carbide (2d-SiC), a semiconductor with graphene-like structure, has potential applications in nonlinear optical frequency conversion. The effect of stacking and strain on the nonlinear second harmonic generation (SHG) coefficient are studied by using the first-principles calculation of the all-electron full-potential linearized augmented-plane wave combined with the sum-over-states method. The analysis of physical origin of the SHG process shows that the single-particle transition channel formed by three bands dominates the SHG process of 2d-SiC. The interband motion of electrons is significantly tuned by the intraband motion. The angle dependence of the SHG coefficient of 2d-SiC is given as a reference for future experiments. A tunable SHG enhancement could be obtained by straining 2d-SiC.

Keywords:

two-dimensional layered silicon carbide /
nonlinear optical second harmonic /
angular dependence /
strain

Authors and contacts

1.
College of Chemistry and Life Sciences, Zhejiang Normal University, Jinhua 321004, China

Corresponding author: Lan You-Zhao, lyzhao@zjnu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 21303164).

References

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Cited By

[1]	Attaccalite C, Nguer A, Cannuccia E, Gruning M 2015 Phys. Chem. Chem. Phys. 17 9533
[2]	Li P, Zhou R, Zeng X C 2014 Nanoscale 6 11685
[3]	Lin S S 2012 J. Phys. Chem. C 116 3951
[4]	Lin X, Lin S, Xu Y, Chen H 2015 J. Mater. Chem. C 3 9057
[5]	Lin X, Lin S, Xu Y, Hakro A A, Hasan T, Zhang B, Yu B, Luo J, Li E, Chen H 2013 J. Mater. Chem. C 1 2131
[6]	Shi Z, Zhang Z, Kutana A, Yakobson B I 2015 ACS Nano 9 9802
[7]	Sahin H, Cahangirov S, Topsakal M, Bekaroglu E, Akturk E, Senger R T, Ciraci S 2009 Phys. Rev. B 80 155453
[8]	Bekaroglu E, Topsakal M, Cahangirov S, Ciraci S 2010 Phys. Rev. B 81 075433
[9]	Houmad M, Zaari H, Benyoussef A, Kenz A E, Ez-Zahraouy H 2015 Carbon 94 1021
[10]	Hsueh H C, Guo G Y, Louie S G 2011 Phys. Rev. B 84 085404
[11]	Lu T Y, Liao X X, Wang H Q, Zheng J C 2012 J. Mater. Chem. 22 10062
[12]	Wu I J, Guo G Y 2007 Phys. Rev. B 76 035343
[13]	Yun W S, Han S W, Hong S C, Kim I G, Lee J D 2012 Phys. Rev. B 85 033305
[14]	Zhang Y, Hu C H, Wen Y H, Wu S Q, Zhu Z Z 2011 New J. Phys. 13 063047
[15]	Wu I J, Guo G Y 2008 Phys. Rev. B 78 035447
[16]	Kaplan D, Swaminathan V, Recine G, Balu R, Karna S 2013 J. Appl. Phys. 113 183701
[17]	Pan L, Liu H J, Wen Y W, Tan X J, Lv H Y, Shi J, Tang X F 2011 Phys. Lett. A 375 614
[18]	Tkatchenko A, Scheffler M 2009 Phys. Rev. Lett. 102 073005
[19]	Tran F, Blaha P 2009 Phys. Rev. Lett. 102 226401
[20]	Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[21]	Aversa C, Sipe J E 1995 Phys. Rev. B 52 14636
[22]	Sipe J E, Ghahramani E 1993 Phys. Rev. B 48 11705
[23]	Dadsetani M, Omidi A R 2015 J. Phys. Chem. C 119 16263
[24]	Hughes J L P, Sipe J E 1996 Phys. Rev. B 53 10751
[25]	Rashkeev S N, Lambrecht W R L, Segall B 1998 Phys. Rev. B 57 3905
[26]	Sharma S, Ambrosch-Draxl C 2004 Phys. Scr. 2004 128
[27]	Sharma S, Dewhurst J K, Ambrosch-Draxl C 2003 Phys. Rev. B 67 165332
[28]	Wang C Y, Guo G Y 2015 J. Phys. Chem. C 119 13268
[29]	Boyd R W 2003 Nonlinear Optics (2nd Ed.) (San Diego: Academic Press)
[30]	Ye P X 2007 Nonlinear Optical Physics (1st Ed.) (Bejing: Bejing University Press) p31 (in Chinese)[叶佩弦 2007 非线性光学物理 (第1版) (北京: 北京大学出版社) 第31页]
[31]	Guo G Y, Lin J C 2008 Phys. Rev. B 77 049901
[32]	Guo G Y, Lin J C 2005 Phys. Rev. B 72 075416
[33]	Lan Y Z 2017 Comput. Mat. Sci. 138 213
[34]	Gao C, Qiu S J, Du W S, Hou C Q, Guo H Y, Yang Z F 2011 Acta Phys. Sin. 60 044211 (in Chinese)[高潮, 邱少君, 杜渭松, 侯超奇, 郭红艳, 杨钊飞 2011 物理学报 60 044211]
[35]	Huang X M, Tao L M, Guo Y H, Gao Y, Wang C K 2007 Acta Phys. Sin. 56 2570 (in Chinese)[黄晓明, 陶丽敏, 郭雅慧, 高云, 王传奎 2007 物理学报 56 2570]
[36]	Lan Y Z 2018 Comput. Mat. Sci. 151 231
[37]	Aspnes D E 1972 Phys. Rev. B 6 4648
[38]	Kumar N, Najmaei S, Cui Q, Ceballos F, Ajayan P M, Lou J, Zhao H 2013 Phys. Rev. B 87 161403
[39]	Li Y, Rao Y, Mak K F, You Y, Wang S, Dean C R, Heinz T F 2013 Nano Lett. 13 3329
[40]	Malard L M, Alencar T V, Barboza A P M, Mak K F, de Paula A M 2013 Phys. Rev. B 87 201401
[41]	Wang H, Qian X 2017 Nano Lett. 17 5027
[42]	Grning M, Attaccalite C 2014 Phys. Rev. B 89 081102
[43]	Grning M, Attaccalite C 2014 Phys. Rev. B 90 199901
[44]	Tao L, Long H, Zhou B, Yu S F, Lau S P, Chai Y, Fung K H, Tsang Y H, Yao J, Xu D 2014 Nanoscale 6 9713
[45]	Woodward R I, Murray R T, Phelan C F, de Oliveira R E P, Runcorn T H, Kelleher E J R, Li S, de Oliveira E C, Fechine G J M, Eda G, de Matos C J S 2017 2D Mater. 4 011006

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Vol. 67, Issue 21 - 2018-11-05

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