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Por favor, use este identificador para citar o enlazar este ítem: http://uvadoc.uva.es/handle/10324/30981
Título: W and X Photoluminescence Centers in Crystalline Si: Chasing Candidates at Atomic Level Through Multiscale Simulations
Autor: Aboy Cebrián, María
Santos Tejido, Iván
López Martín, Pedro
Marqués Cuesta, Luis Alberto
Pelaz Montes, María Lourdes
Año del Documento: 2018
Editorial: Springer
Descripción: Producción Científica
Documento Fuente: Journal of Electronic Materials, 2018, Volume 47, Issue 9, pp 5045–5049
Resumen: 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.
Palabras Clave: Fotoluminiscencia
Silicio cristalino
Photoluminescence
Crystalline silicon
ISSN: 0361-5235
Revisión por Pares: SI
DOI: https://doi.org/10.1007/s11664-018-6300-z
Patrocinador: Ministerio de Ciencia e Innovación (Proyect TEC2014-60694-P)
Junta de Castilla y León (programa de apoyo a proyectos de investigación - Ref. VA331U14)
Spanish Supercomputing Network (RES) Project No. QCM-2014-3-0034
Version del Editor: https://link.springer.com/article/10.1007/s11664-018-6300-z
Idioma: eng
URI: http://uvadoc.uva.es/handle/10324/30981
Derechos: info:eu-repo/semantics/openAccess
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