Abstract
Ab initio calculations of the electronic structure and frequency dependence of the imaginary part of the dielectric function for 1–2 nm silicon nanocrystals with the surface fully passivated with Cl or Br halogen atoms have been performed. According to these calculations, passivation with halogens results in the strong localization of valence electrons near the surface. As a result, the width of the band gap of a nanocrystal is noticeably narrowed and its absorptance decreases as compared to the case of hydrogen passivation. These effects are more pronounced in bromine-passivated nanocrystals.
Similar content being viewed by others
References
L. Canham, Appl. Phys. Lett. 57, 1046 (1990).
H. Takagi, H. Ogawa, Y. Yamazaki, A. Ishizaki, and T. Nakagiri, Appl. Phys. Lett. 56, 2379 (1990).
L. Pavesi, L. dal Negro, C. Mazzoleni, G. Franzo, and F. Priolo, Nature 408, 440 (2000).
S. Y. Ren and J. D. Dow, Phys. Rev. B 45, 6492 (1992).
B. Delley and E. F. Steigmeier, Phys. Rev. B 47, 1397 (1993).
Y. Ma, X. Pi, and D. Yang, J. Phys. Chem. C 116, 5401 (2012).
Y. Ma, X. Chen, X. Pi, and D. Yang, J. Phys. Chem. C 115, 12822 (2011).
R. Wang, X. Pi, and D. Yang, Phys. Chem. Chem. Phys. 15, 1815 (2013).
J. P. Wilcoxon and G. A. Samara, Appl. Phys. Lett. 74, 3164 (1999).
A. N. Poddubny and K. Dohnalova, Phys. Rev. B 90, 245439 (2014).
F. Sangghaleh, I. Sychugov, Z. Yang, J. G. C. Veinot, and J. Linnros, ACS Nano 9, 7097 (2015).
A. Benami, G. Santana, A. Ortiz, A. Ponce, D. Romeu, J. Aguilar-Hernández, G. Contreras-Puente, and J. C. Alonso, Nanotechnology 18, 155704 (2007).
A. Carvalho, S. Oberg, M. J. Rayson, and P. R. Briddon, Phys. Rev. B 86, 045308 (2012).
A. K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard, and W. M. Skiff, J. Am. Chem. Soc. 114, 10024 (1992).
M. D. Hanwell, D. E. Curtis, D. C. Lonie, T. van der Meersch, E. Zurek, and G. R. Hutchison, J. Cheminform. 4, 17 (2012).
M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian 03, Revision A1 (Gaussian, Inc., Pittsburgh, PA, 2003).
A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
A. Castro, H. Appel, M. Oliveira, C. A. Rozzi, X. Andrade, F. Lorenzen, M. A. L. Marques, E. K. U. Gross, and A. Rubio, Phys. Status Solidi B 243, 2465 (2006).
W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
M. E. Casida, in Recent Developments and Applications of Modern Density Functional Theory, Ed. by J. M. Seminario (Elsevier Science, Amsterdam, 1996), p. 391.
J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
A. Thranhardt, C. Ell, G. Khitrova, and H. M. Gibbs, Phys. Rev. B 65, 035327 (2002).
Vl. Voevodin, S. Zhumatii, S. Sobolev, A. Antonov, P. Bryzgalov, D. Nikitenko, K. Stefanov, and V. Voevodin, Otkryt. Sist. 7, 36 (2012).
http://hpc-education.unn.ru. Accessed March 1, 2017.
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © N.V. Derbenyova, A.A. Konakov, A.E. Shvetsov, V.A. Burdov, 2017, published in Pis’ma v Zhurnal Eksperimental’noi i Teoreticheskoi Fiziki, 2017, Vol. 106, No. 4, pp. 227–232.
Rights and permissions
About this article
Cite this article
Derbenyova, N.V., Konakov, A.A., Shvetsov, A.E. et al. Electronic structure and absorption spectra of silicon nanocrystals with a halogen (Br, Cl) coating. Jetp Lett. 106, 247–251 (2017). https://doi.org/10.1134/S0021364017160068
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S0021364017160068