Studies on optical properties of Si₂₂₀ nanoclusters via time-dependent density functional theory calculations

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.

Keywords

Si₂₂₀ nanocluster / Optical property / Time-dependent density functional theory(TD-DFT)

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. Mat-ter., 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, Foresman J. B., Ortiz J. V., Cioslowski J., Fox D. J. Gaussian 09, Revision E.01, 2009, Wallingford CT: Gaussian Inc..

[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, 1969, New York: Wiley Interscience.