Abstract
Several atomistic techniques have been combined to identify the structure of defects responsible for X and W photoluminescence lines in crystalline Si. We used kinetic Monte Carlo simulations to reproduce irradiation and annealing conditions used in photoluminescence experiments. We found that W and X radiative centers are related to small Si self-interstitial clusters but coexist with larger Si self-interstitials clusters that can act as nonradiative centers. We used molecular dynamics simulations to explore the many different configurations of small Si self-interstitial clusters, and selected those having symmetry compatible with W and X photoluminescence centers. Using ab initio simulations, we calculated their formation energy, donor levels, and energy of local vibrational modes. On the basis of photoluminescence experiments and our multiscale theoretical calculations, we discuss the possible atomic configurations responsible for W and X photoluminescence centers in Si. Our simulations also reveal that the intensity of photoluminescence lines is the result of competition between radiative centers and nonradiative competitors, which can explain the experimental quenching of W and X lines even in the presence of the photoluminescence centers.
Article PDF
Similar content being viewed by others
Avoid common mistakes on your manuscript.
References
G. Davies, Phys. Rep. 176, 83 (1989).
G. Davies, E.C. Lightowlers, and Z.E. Ciechanowska, J. Phys. C: Solid State Phys. 20, 191 (1987).
Z.E. Ciechanowska, G. Davies, and E.C. Lightowlers, Solid State Commun. 49, 427 (1984).
J. Bao, M. Tabbal, T. Kim, S. Charnvanichborikarn, J.S. Williams, M.J. Aziz, and F. Capasso, Opt. Express 15, 6727 (2007).
S. Buckley, J. Chiles, A.N. McCaughan, G. Moody, K.L. Silverman, M.J. Stevens, R.P. Mirin, and S.W. Nam, J.M. Shainline, Appl. Phys. Lett. 111, 141101 (2017).
R.E. Harding, G. Davies, P.G. Coleman, and C.P. Burrows, J. Wong-Leung, Phys. B 738, 340 (2003).
B.C. Johnson, B.J. Villis, J.E. Burgess, N. Stavrias, J.C. McCallum, S. Charnvanichborikarn, J. Wong-Leung, C. Jagadish, and J.S. Williams, J. Appl. Phys. 111, 094910 (2012).
R.E. Harding, G. Davies, S. Hayama, P.G. Coleman, and C.P. Burrows, J. Wong-Leung, Appl. Phys. Lett. 89, 181917 (2006).
P.K. Giri, S. Coffa, and E. Rimini, Appl. Phys. Lett. 78, 291 (2001).
S. Charnvanichborikarn, B. Villis, B. Johnson, J. Wong-Leung, J. McCallum, J. Williams, and C. Jagadish, Appl. Phys. Lett. 96, 051906 (2010).
J. Adey, J.P. Goss, R. Jones, and P.R. Briddon, Phys. Rev. B 67, 245325 (2003).
M. Aboy, I. Santos, L. Pelaz, L. Marqués, and P. López, 2011 IEEE Spanish Conference on Electron Devices, p. 051906 (2011)
S. Hayama, G. Davies, and K.M. Itoh, J. Appl. Phys. 96, 1754 (2004).
L. Pelaz, L.A. Marqués, M. Aboy, P.López, and I. Santos, Eur. Phys. J. B 72, 323 (2009).
S. Chakravarthi and S. Dunham, J. Appl. Phys. 89, 4758 (2001).
S. Plimpton, J. Comp. Phys. 117, 1 (1995). http://lammps.sandia.gov
J. Tersoff, Phys. Rev. B 38, 9902 (1988).
A. Carvalho, R. Jones, J. Coutinho, and P.R. Briddon, Phys. Rev. B 72, 155208 (2005).
R. Bondi, S. Lee, and G. Hwang, Phys. Rev. B 80, 125202 (2009).
N. Arai, S. Takeda, and M. Kohyama, Phys. Rev. Lett. 78, 4265 (1997).
G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996).
G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996).
J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
C. Freysoldt, B. Grabowski, T. Hickel, J. Neugebauer, G. Kresse, A. Janotti, and C.V. de Walle, Rev. Mod. Phys. 86, 253 (2014).
I. Santos, M. Aboy, P. López, L.A. Marqués, and L. Pelaz, J. Phys. D: Appl. Phys. 49, 075109 (2016).
D.A. Richie, J. Kim, S.A. Barr, K.R.A. Hazzard, R. Hennig, and J.W. Wilkins, Phys. Rev. Lett. 92, 045501 (2004).
I. Pelant, J. Valenta, Experimental Techniques of Luminescence Spectroscopy (Oxford University Press, 2012), chap. 7, p. 186
F. Favot and A. Dal Corso, Phys. Rev. B 60, 11427 (1999).
Acknowledgements
This work has been supported by the EU (FEDER) and the Spanish Ministerio de Ciencia e Innovación under Project No. TEC2014-60694-P, and by the Junta de Castilla y León under Project No. VA331U14. The authors thank the Spanish Supercomputing Network for computational time provided through Project No. QCM-2014-3-0034.
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Aboy, M., Santos, I., López, P. et al. W and X Photoluminescence Centers in Crystalline Si: Chasing Candidates at Atomic Level Through Multiscale Simulations. J. Electron. Mater. 47, 5045–5049 (2018). https://doi.org/10.1007/s11664-018-6300-z
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11664-018-6300-z