Abstract
Silicon is the leading semiconductor material in microelectronic industry. Owing to the large surface to volume ratio, low-dimensional Si nanostructures, for instance, silicon quantum dots exhibit diverse electronic and optical properties. Passivating the surface of Si nanostructures by a suitable species is thereby required to stabilize and engineer the dot properties in different environment. Recent theoretical advances in the investigation of the excited state properties of silicon quantum dots (QDs) are reviewed in this article. The theoretical calculations reveal that the excited state relaxation is prevalent in hydrogenated silicon nanoparticles. Stokes shift due to structure relaxation in the excited state varies with the particle size. It is therefore desirable to minimize Stokes shift for the purpose of maximizing its quantum yield or efficiency in photoluminescence applications. Consequently, surface functionalization by a suitable species turns out to be the most effective avenue. Determination of proper passivating agent is of outmost importance to satisfy the practical necessity. All these intermingled factors are briefly addressed in this article.
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References
A. Fowler (1997). Phys. Today 50, 10.
K. D. Hirschman, L. Tsybeskov, S. P. Duttagupta, and P. M. Fauchet (1996). Nature (London) 384, 338.
R. Q. Zhang, J. Costa, and E. Bertran (2005). Phys. Rev. B 53, 7847.
D. K. Yu, R. Q. Zhang, and S. T. Lee (2002). Phys. Rev. B 65, 245417.
X. Wang, R. Q. Zhang, T. A. Niehaus, Th. Frauenheim, and S. T. Lee (2007). J. Phys. Chem. C 111, 12588.
Q. S. Li, R. Q. Zhang, S. T. Lee, T. A. Niehaus, and Th. Frauenheim (2008). J. Chem. Phys. 128, 244714.
B. Delley and E. F. Steigmeier (1993). Phys. Rev. B 47, 1397.
S. Y. Ren and J. D. Dow (1992). Phys. Rev. B 45, 6492.
M. Hirao and T. Uda (1994). Surf. Sci. 306, 87.
A. Puzder, A. J. Williamson, J. C. Grossman, and G. Galli (2003). J. Am. Chem. Soc. 125, 2786.
C. S. Garoufalis and Aristides. D. Zdetsis (2001). Phys Rev. Lett. 87, 276402.
J. R. Chelikowsky, L. Kronik, and I. Vasiliev (2003). J. Phys. Condens. Matter 15, R1517.
D. Prendergast, J. C. Grossman, and A. J. Williamson (2004). J. Am. Chem. Soc. 126, 13827.
M. Hirao and T. Uda (1994). Int. J. Quantum Chem. 52, 1113.
A.R. Porter, M.D. Towler, and R. Needs (2001). J. Phys. Rev. B 64, 035320.
H.-Ch. Weissker, J. Furthmüller, and F. Bechstedt (2002). Phys. Rev. B 65, 155328.
G. Onida, L. Reining, and A. Rubio (2002). Rev Mod. Phys. 74, 601.
P. H. Hahn, W. G. Schmidt, and F. Bechstedt (2005). Phys. Rev. B 72, 245425.
L. X. Benedict, A. Puzder, A. J. Williamson, J. C. Grossman, G. Galli, J. E. Klepeis, J.-Y. Raty, and O. Pankratov (2003). Phys. Rev. B 68, 085310.
I. Vasiliev (2003). Phys. Status Solidi B 239, 19.
I. Vasiliev, S. Ogut, and J. R. Chelikowsky (2001). Phys Rev. Lett. 86, 1813.
O. Lehtonen and D. Sundholm (2005). Phys. Rev. B 72, 085424.
A. J. Williamson, J. C. Grossman, R. Q. Hood, A. Puzder, and G. Galli (2002). Phys. Rev. Lett. 89, 196803.
E. Degoli, G. Cantele, E. Luppi, R. Magri, D. Ninno, O. Bisi, and S. Ossicini (2004). Phys. Rev. B 69, 155411.
E. Luppi, E. Degoli, G. Cantele, S. Ossicini, R. Magri, D. Ninno, O. Bisi, O. Pulci, G. Onida, M. Gatti, A. Incze, and E. D. Sole (2005). Opt Mater. 27, 1008.
D. Porezag, Th. Frauenheim, Th. Kǒhler, G. Seifert, and R. Kaschner (1995). Phys. Rev. B 51, 947.
M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, Th. Frauenheim, S. Suhai, and G. Seifert (1998). Phys. Rev. B 58, 7260.
T. A. Niehaus, S. Suhai, F. D. Sala, P. Lugli, M. Elstner, G. Seifert, and Th. Frauenheim (2001). Phys. Rev. B 63, 085108.
T.A. Niehaus (2009). J. Mol. Struct. THEOCHEM 914, 38.
M.E. Casida (1995). In recent advances. In: D. Chong (ed.), Density Functional Methods, Part I (World Scientific, Singapore, 1995), pp. 155–192.
A. D. Becke (1993). J. Chem. Phys. 98, 5648.
C. Lee, W. Yang, and R. G. Parr (1988). Phys. Rev. B 37, 785.
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A. D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, A. Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople, Gaussian 03, Revision B.05, Gaussian, Inc., Pittsburgh, PA, 2003.
F. Fehér, MolekülspektroskopischeUntersuchungen auf demGebiet der Silane und der heterocyclischenSulfane, Forschungsbericht des Landes Nordrhein-Westfalen (Westdeutscher Verlag, Köln, 1977)
A. D. Zdetsis (2006). Rev Adv. Mater. Sci. 11, 56.
G. S. Garoufalis and A. D. Zdetsis (2001). Phys Rev. Lett. 87, 276402.
X. Wang, R. Q. Zhang, S. T. Lee, T. A. Niehaus, and Th. Frauenheim (2007). Appl. Phys. Lett. 90, 123116.
J. Valenta, A. Fucikova, I. Pelant, K. Küsová, K. Dohnalová, A. Aleknavičius, O. Cibulka, A. Fojtík, and G. Kada (2008). New J. Phys. 10, 073022.
M. L. del Puerto, M. Jain, and J. R. Chelikowski (2010). Phys. Rev. B 81, 035309.
Q. S. Li, R. Q. Zhang, S. T. Lee, T. A. Niehaus, and Th. Frauenheim (2007). Appl Phys. Lett. 91, 043106.
X. Wang, R. Q. Zhang, T. A. Niehaus, and Th. Frauenheim (2007). J. Phys. Chem. C. 111, 2394.
Q. S. Li, R. Q. Zhang, S. T. Lee, T. A. Niehaus, and Th. Frauenheim (2008). Appl Phys. Lett. 92, 053107.
M. X. He, R. Q. Zhang, T. A. Niehaus, Th. Frauenheim, and S. T. Lee (2009). J. Theory Comput. Chem. 8, 299.
Q. S. Li, R. Q. Zhang, T. A. Niehaus, Th. Frauenheim, and S. T. Lee (2007). J. Chem. Theory Comput. 3, 1518.
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Wu, Q., Wang, X., Li, QS. et al. Excited State Relaxation and Stabilization of Hydrogen Terminated Silicon Quantum Dots. J Clust Sci 24, 381–397 (2013). https://doi.org/10.1007/s10876-013-0551-x
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DOI: https://doi.org/10.1007/s10876-013-0551-x