Studies on Optical Properties of Si220 Nanoclusters via Time-dependent Density Functional Theory Calculations

doi:10.1007/s40242-016-6085-7

Abstract

Abstract:

The optical properties of bare and hydrogen passivated Si₂₂₀ nanoclusters(NCs) in four typical motifs(i.e., bulk-like, onion-like, bucky-diamond and icosahedral motifs) were studied via time-dependent density functional theory(TD-DFT) calculations. The calculation results show that there is a significant blue shift in the optical absorption spectra when the Si NCs are passivated with hydrogen. A strong absorption peak in the visible light region appears for the hydrogenated bulk-like, onion-like and bucky-diamond Si NCs.

Key words: Si₂₂₀ nanocluster, Optical property, Time-dependent density functional theory(TD-DFT)

YANG Wenhua, LÜ Wencai, XUE Xuyan, ZANG Qingjun, WANG Caizhuang. Studies on Optical Properties of Si₂₂₀ Nanoclusters via Time-dependent Density Functional Theory Calculations[J]. Chemical Research in Chinese Universities, 2016, 32(6): 1028-1033.

References

[1] Kim S. K., Cho C. H., Kim B. H., Park S. J., Lee J. W., Appl. Phys. Lett., 2009, 95, 143120
[2] Fujio K., Fujii M., Sumida K., Hayashi S., Fujisawa M., Ohta H., Appl. Phys. Lett., 2008, 93, 021920
[3] Fujii M., Mimura A., Hayashi S., Yamamoto K., Appl. Phys. Lett., 1999, 75, 184
[4] He Y., Kang Z. H., Li Q. S., Tsang C. H. A., Fan C. H., Lee S. T., Angew. Chem. Int. Ed., 2008, 48, 128
[5] Yong K. T., Ding H., Roy L., Law W. C., Bergey E. J., Maitra A., Prasad P. N., ACS Nano, 2009, 3, 502
[6] Huang S., Banerjee S., Tung R. T., Oda S., J. Appl. Phys., 2003, 93, 576
[7] Hirscheman K. D., Tsybeskov L., Duttagupta S. P., Fauchet P. M., Nature, 1996, 384, 338
[8] Wang M. H., Li D. S., Yuan A., Yang D. R., Que D. L., Appl. Phys. Lett., 2007, 90, 131903
[9] He Y., Zhong Y. L., Peng F., Wei X. P., Su Y. Y., Lu Y. M., Su S., Qu W., Liao L. S., Lee S. T., J. Am.Chem. Soc., 2011, 133, 14192
[10] Erogbogbo F., Yong K. T., Roy I., Hu R., Law W. G., Zhao W., Ding H., Wu P., Kumar R., Swihart M. T., Prasad P. N., ACS Nano, 2011, 5, 413
[11] Baldwin R. K., Pettigrew K. A., Garno J. C., Power P. P., Liu G. Y., Kauzlarich S. M., J. Am. Chem. Soc., 2002, 124, 1150
[12] Wilcoxon J., Samara G., Provencio P., Phys. Rev. B:Condens. Matter., 1999, 60, 2704
[13] Brongersma M. L., Kik P. G., Polman A., Appl. Phys. Lett., 2000, 76, 351
[14] Antonova I. V., Gulyaev M., Savir E., Jedrzejewski J., Balberg I., Phys. Rev. B:Condens. Matter., 2008, 77, 125318
[15] Sublemontier O., Lacour F., Leconte Y., Herlin-boime N., Reynaud C., J. Alloys. Compd., 2009, 483, 499
[16] Puzder A., Williamson A. J., Reboredo F. A., Galli G., Phys. Rev. Lett., 2003, 91, 157405
[17] Lu H. D., Zhao Y. J., Yang X. B., Xu H., Phys. Rev. B:Condens. Matter., 2012, 86, 085440
[18] Williamson A. J., Grossman J. C., Hood R. Q., Puzder A., Galli G., Phys. Rev. Lett., 2002, 89, 196803
[19] Li Z. F., Ruckenstein E., Nano Lett., 2004, 4, 1463
[20] Rosso-Vasic M., Spruijt E., van Lagen B., de Cola L., Zuilhof H., Small, 2008, 4, 1835
[21] Shiohara A., Hanada S., Prabakar S., Dujioka K., Lim T. H., Yama-moto K., Northcote P. T., Tilley R. D., J. Am. Chem. Soc., 2010, 132, 248
[22] Wolkin M. V., Jorne J., Fauchet P. M., Allan G., Delerue C., Phys. Rev. Lett., 1999, 82, 197
[23] Rechtsteiner G. A., Hampe O., Jarrold M. F., J. Phys. Chem. B, 2001, 105, 4188
[24] Zhou Z., Brus L., Friesner R., Nano Lett., 2003, 3, 163
[25] Qi W. H., Lee S. T., Chem. Phys. Lett., 2009, 483, 247
[26] Nishida M., Phys. Rev. B:Condens. Matter., 2004, 70, 113303
[27] Ma J., Wei S. H., Phys. Rev. B:Condens. Matter., 2013, 87, 115318
[28] Khoo K. H., Zayak A. T., Kwak H., Chelikowsky J. R., Phys. Rev. Let., 2010, 105, 115504
[29] Khoo K. H., Chelikowsky J. R., Phys. Rev. B:Condens. Matter., 2014, 89, 195309
[30] Pi X. D., Delerue C., Phys. Rev. Lett., 2013, 111, 177402
[31] Zhou S., Pi X. D., Ni Z. Y., Ding Y., Jiang Y. Y., Jin C. H., Delerue C., Yang D., Nozaki T., ACS Nano, 2015, 9, 378
[32] Rowe D. J., Jeong J. S., Mkhoyan K. A., Kortshagen U. R., Nano Lett., 2013, 13, 1317
[33] Yang W. H., Lu W. C., Wang C. Z., Ho K. M., J. Phys. Chem. C, 2016, 120, 1966
[34] Vanderbilt D., Phys. Rev. B:Condens. Matter., 1990, 41, 7892
[35] Milman V., Winkler B., White J. A., Pickard C. J., Payne M. C., Akhmatskaya E. V., Nobes R. H. Int. J. Quantum Chem., 2000, 77, 895
[36] Payne M. C., Teter M. P., Allan D. C., Arias T. A., Joannopoulos J. D., Rev. Mod. Phys., 1992, 64, 1045
[37] Perdew J. P., Burke K., Ernzerhof M., Phys. Rev. Let., 1996, 77, 3865
[38] Weissker H. C., Furthmuller J., Bechstedt F., Phys. Rev. B:Condens. Matter., 2004, 69, 115310
[39] Furukawa S., Miyasato T., Phys. Rev. B:Condens. Matter., 1988, 38, 57266
[40] Benedict L. X., Puzder A., Williamson A. J., Grossman J. C., Galli G., Klepeis J. E., Raty J. Y., Pankratov O., Phys. Rev. B:Condens. Matter., 2003, 68, 085310
[41] Ramos L. E., Paler J., Kresse G., Bechetedt F., Phys. Rev. B:Condens. Matter., 2008, 78, 195423
[42] Ni Z. Y., Pi X. D., Yang D. R., Phys. Rev. B:Condens. Matter., 2014, 89, 035312
[43] Vasiliev I., Ogut S., Chelikowsky J. R., Phys. Rev. Lett., 2001, 86, 1813
[44] Delley B., Steigmeier E. F., Phys. Rev. B:Condens. Matter., 1992, 47, 1397
[45] 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 J. A. Jr., 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 Ö., Foresman J. B., Ortiz J. V., Cioslowski J., Fox D. J., Gaussian 09, Revision E.01, Gaussian Inc., Wallingford CT, 2009
[46] Lu W. C., Wang C. Z., Zhao L. Z., Qin W., Ho K. M. Phys. Rev. B:Condens. Matter., 2015, 92, 035206
[47] Wilcoxon J. P., Samara G., Provencio P. N., Phys. Rev. B:Condens. Matter., 1999, 60, 2704
[48] Sze S. M., Physics of Semiconductor Devices, Chap. 2 and References Therein, Wiley Interscience, New York, 1969

Studies on Optical Properties of Si₂₂₀ Nanoclusters via Time-dependent Density Functional Theory Calculations

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