Theoretical Investigation on Nonlinear Optical Properties of the Donor/Acceptor-decorated Zigzag Graphene Nanoribbons with the 5-9 Defect†

doi:10.7503/cjcu20150613

Abstract

Abstract:

In view of the inevitability of forming defect in the process of nanomaterial synthesis, we investigated the structures and nonlinear optical(NLO) properties of the donor/acceptor-decorated zigzag graphene nanoribbons with the 5-9 defect(zGNR-D_5-9) by means of the density functional theory computations. It is revealed that these donor/acceptor-decorated zGNR-D_5-9 exhibit considerable NLO response, and the modified site of functional group can significantly impact the β₀ value. Particularly, simultaneously employing donor/acceptor pair to decorate both sides of zGNR-D_5-9 can achieve much larger β₀ value, where the synergistic effect of donor-π-acceptor framework and the 5-9 defect should be responsible for the large first hyperpolari-zability of systems. These interesting results can provide the valuable insights and more reliable information for the design of new NLO material based on the graphene nanoribbons.

Key words: Graphene nanoribbon, 5-9 Defect, Donor/acceptor group, Nonlinear optical property, The first hyperpolarizability

CLC Number:

O641

TrendMD:

ZHANG Xueying, YU Guangtao, CHEN Wei, HUANG Xuri. Theoretical Investigation on Nonlinear Optical Properties of the Donor/Acceptor-decorated Zigzag Graphene Nanoribbons with the 5-9 Defect^†[J]. Chem. J. Chinese Universities, 2015, 36(11): 2204.

Figures/Tables 8

Fig.1 Geometry structures of pure zGNR(A) and zGNR-D5-9 with 5-9 defect(B)

Table 1 Polarizability(α) and the first hyperpolarizability(β0) for zGNR-D5-9-NH2(n) and NO2(m)-zGNR-D5-9(n,m=a, b, a', b') systems

System	α/a.u.	β₀/a.u.	System	α/a.u.	β₀/a.u.
zGNR-D_5-9-NH₂(a)	952	2.59×10³	NO₂(a)-zGNR-D_5-9	966	1.10×10⁴
zGNR-D_5-9-NH₂(b)	961	3.22×10³	NO₂(b)-zGNR-D_5-9	961	8.69×10³
zGNR-D_5-9-NH₂(a')	955	8.10×10³	NO₂(a')-zGNR-D_5-9	971	3.56×10³
zGNR-D_5-9-NH₂(b')	950	6.81×10³	NO₂(b')-zGNR-D_5-9	955	1.33×10³

Fig.2 Geometry structures of zGNR-D5-9-NH2(n)(n=a, b, a', b') systems The green, blue and white balls denote C, N and H atoms, respectively.

Fig.3 Geometry structures of NO2(m)-zGNR-D5-9(m=a, b, a', b') systems The green, blue, red and white balls denote C, N, O and H atoms, respectively.

Fig.4 Geometry structures of NO2(a)-zGNR-D5-9-NH2(a')(A) and NO2(a)-zGNR-D5-9-NH2(d')(B)

Fig.5 Static first hyperpolarizability(β0) of the NO2(a)-zGNR-D5-9-NH2(a') and NO2(a)-zGNR-D5-9-NH2(d') systems with synergistic effect versus the zGNR-D5-9 and NO2(a)-zGNR-NH2(a') systems

Fig.6 Crucial transition states of the NO2(a)-zGNR-D5-9-NH2(d')(A), NO2(a)-zGNR-NH2(a')(B) and zGNR-D5-9(C) systems H and L mean the highest occupied molecular orbital(HOMO) and lowest unoccupied molecular orbital(LUMO), respectively.

Table 2 Polarizability(α), the first hyperpolarizability(β0), Oscillator strength(f0), transition energy(ΔE) and the dipole moment(Δμ) between the crucial excited state and ground state and the estimated values under the two-level approach(Δμ·f0/ΔE3) for NO2(a)-zGNR-D5-9-NH2(d'), NO2(a)-zGNR-NH2(a') and zGNR-D5-9

System	α/a.u.	β₀/a.u.	f₀	ΔE/eV	Δμ/a.u.	(Δμ·f₀/ΔE³)/a.u.
NO₂(a)-zGNR-D_5-9-NH₂(d')	1019	1.74×10⁴	0.4227	2.295	0.957	683
NO₂(a)-zGNR-NH₂(a')	1024	1.47×10⁴	0.5041	2.650	0.793	438
zGNR-D_5-9	1169	1.37×10⁴	0.4044	2.799	0.244	90

References 41

[1]	Stahelin M., Burland D. M., Rice J. E., Chem. Phys. Lett., 1992, 191, 245—250
[2]	Zhang H. X., Zhang J., Zheng S. T., Wang G. M., Yang G. Y., Inorg. Chem., 2004, 43, 6148—6150
[3]	Xu X., Hu C. L., Kong F., Zhang J. H., Mao J. G., Sun J. L., Inorg. Chem., 2013, 52, 5831—5837
[4]	Buey J., Coco S., Díez L., Espinet P., Martín-Alvarez J. M., Miguel J. A., García-Granda S., Tesouro A., Ledoux I., Zyss J., Organometallics, 1998, 17, 1750—1755
[5]	Labat L., Lamère J. F., Sasaki I., Lacroix P. G., Vendier L., Asselberghs I., Pérez-Moreno J., Clays K., Eur. J. Inorg. Chem., 2006, 15, 3105—3113
[6]	Liu C. G., Guan W., Song P., Yan L. K., Su Z. M., Inorg. Chem., 2009, 48, 6548—6554
[7]	Cornelis D., Franz E., Asselberghs I., Clays K., Verbiest T., Koeckelberghs G., J. Am. Chem. Soc., 2011, 133, 1317—1327
[8]	Maury O., Viau L., Senechal K., Corre B., Guegan J. P., Renouard T., Ledoux I., Zyss J., Bozec L. H., Chem. Eur. J., 2004, 10, 4454—4466
[9]	Lee S. H., Park J. R., Jeong M. Y., Kim H. M., Li S. J., Song J., Ham S., Jeon S. J., Cho B. R., Chem. Phys. Chem., 2006, 7, 206—212
[10]	Niu M., Yu G. T., Yang G. H., Chen W., Zhao X. G., Huang X. R., Inorg. Chem., 2014, 53, 349—358
[11]	Zhao X. G., Yu G. T., Huang X. R., Chen W., Niu M., J. Mol. Model., 2013, 19, 5601—5610
[12]	Yu G.T., Huang X. R., Chen W., Sun C. C., J. Comput. Chem., 2011, 32, 2005—2011
[13]	Chen W., Yu G. T., Jin P., Li Z. R., Huang X. R., J. Comput. Theor. Nanosci., 2011, 8, 2482—2487
[14]	Chen W., Li Z. R., Wu D., Li Y., Sun C. C., Gu F. L., J. Am. Chem. Soc., 2005, 127, 10977—10981
[15]	Chen W., Li Z. R., Wu D., Li Y., Sun C. C., Gu F. L., Aoki Y., J. Am. Chem. Soc., 2006, 128, 1072—1073
[16]	Li S. C., Yu G. T., Chen W., Huang X. R., Chem. J. Chinese Universities, 2014, 35(11), 2390—2396
	(李绍晨, 于广涛, 陈巍,黄旭日. 高等学校化学学报, 2014, 35(11), 2390—2396)
[17]	Yu G. T., Huang X. R., Li S. C., Chen W., Int. J. Quantum. Chem., 2015, 115, 671—679
[18]	Li S. C., Yu G. T., Chen W., Huang X. R., Chem. Res. Chinese Universities, 2015, 31(2), 261—269
[19]	Yu G. T., Zhao X. G., Niu M., Huang X. R., Zhang H., Chen W., J. Mater. Chem. C, 2013, 1, 3833—3841
[20]	Chen L. W., Yu G. T., Chen W., Tu C. Y., Zhao X. G., Huang X. R., Phys. Chem. Chem. Phys., 2014, 16, 10933—10942
[21]	Li S. C., Yu G. T., Chen W., Zhou Z. J., Huang X. R., Chem. J. Chinese Universities, 2015, 36(6), 1146—1155
	(李绍晨, 于广涛, 陈巍, 周中军, 黄旭日. 高等学校化学学报, 2015, 36(6), 1146—1155)
[22]	Morley J. O., Docherty V. J., Pugh D., J. Chem. Soc., Perkin Trans. 2, 1987, 9, 1351—1355
[23]	Morley J. O., J. Chem. Soc., Faraday Trans., 1991, 87, 3009—3013
[24]	Chen W., Yu G. T., Gu F. L., Aoki Y., Chem. Phys. Lett., 2009, 474, 175—179
[25]	Xiao D. Q., Bulat F. A., Yang W. T., Beratan D. N., Nano Lett., 2008, 8, 2814—2818
[26]	Zhou Z. J., Li X. P., Ma F., Liu Z. B., Li Z. R., Huang X. R., Sun C. C., Chem. Eur. J., 2011, 17, 2414—2419
[27]	Banhart F., Kotakoski J., Krasheninnikov A. V., ACS Nano, 2011, 5, 26—41
[28]	Buckingham A. D., Adv. Chem. Phys., 1967, 12, 107—142
[29]	Mclean A.D., Yoshimine M., J. Chem. Phys., 1967, 47, 1927—1935
[30]	Xu H. L., Li Z. R., Su Z. M., Muhammad S., Gu F. L., Harigaya K., J. Phys. Chem. C, 2009, 113, 15380—15383
[31]	Wei W., Bai F. Q., Xia B. H., Chen H. B., Zhang H. X., Chem. Res. Chinese Universities, 2013, 29(5), 962—968
[32]	Chen J., Wang J., Bai F. Q., Zheng Q. C., Zhang H. X., Chem. Res. Chinese Universities, 2012, 28(4), 696—702
[33]	Wang X. L., Zhang K., Chem. Res. Chinese Universities, 2012, 28(4), 703—706
[34]	Wang F. F., Li Z. R., Wu D., Wang B. Q., Li Y., Li Z. J., Chen W., Yu G. T., Gu F. L., Aoki Y., J. Phys. Chem. B, 2008, 112, 1090—1094
[35]	Maroulis G., Struct. Bond., 2012, 149, 95—130
[36]	Frisch M.J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Scalmani G., Barone V., Mennucci B., Petersson G. A., Nakatsuji H., Caricato M., Li X., Hratchian H. P., Izmaylov A. F., Bloino J., Zheng G., Sonnenberg J. L., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Montgomery Jr J. A., Peralta J. E., Ogliaro F., Bearpark M., Heyd J. J., Brothers E., Kudin K. N., Staroverov V. N., Kobayashi R., Normand J., Raghavachari K., Rendell A., Burant J. C., Iyengar S. S., Tomasi J., Cossi M., Rega N., Millam J. M., Klene M., Knox J. E., Cross J. B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R. E., Yazyev O., Austin A. J., Cammi R., Pomelli C., Ochterski J. W., Martin R. L., Morokuma K., Zakrzewski V. G., Voth G. A., Salvador P., Dannenberg J. J., Dapprich S., Daniels A. D., Farkas O., Foresman J. B., Ortiz J. V., Cioslowski J., Fox D. J., Gaussian 09, Revision D.01, Gaussian Inc., Wallingford CT, 2009
[37]	Chai G. L., Lin C. S., Cheng W. D., J. Mater. Chem., 2012, 22, 11303—11309
[38]	Zhang L., Zou L. Y., Guo J. F., Ren A. M., Wang D., Feng J. K., New J. Chem., 2014, 38, 5391—5401
[39]	Zhou H., Zhou Z. J., Yu G. T., Chen W., Huang X. R., Li Z. R., Chem. Phys. Lett., 2014, 614, 57—61
[40]	Oudar J. L., J. Chem. Phys., 1977, 67, 446—457
[41]	Kanis D. R., Ratner M. A., Marks T. J., Chem. Rev., 1994, 94, 195—242