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二维层状碳化硅（two-dimensional layered silicon carbide，2d-SiC）是一种类石墨烯结构的半导体，在非线性光学频率转换上具有潜在的应用.本文基于第一性原理高精度全电子势线性缀加平面波结合态求和方法研究了层叠和拉伸下类石墨烯2d-SiC结构的非线性二次谐波系数.非线性过程物理源分析表明，三带项构成的单粒子跃迁过程是2d-SiC结构的二次谐波过程的主要微观跃迁机制，电子的带间运动显著受到带内运动的调谐，π电子离域带对非线性过程有重要贡献.理论上给出了2d-SiC结构的二次谐波系数的角度依赖，为实验研究提供理论参考.拉伸可导致不同频率的二次谐波增强.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.
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Keywords:
- two-dimensional layered silicon carbide /
- nonlinear optical second harmonic /
- angular dependence /
- strain
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[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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