Evolution of energetics and bonding of compact self-interstitial clusters in Si
2000; Institute of Physics; Volume: 50; Issue: 5 Linguagem: Inglês
10.1209/epl/i2000-00313-4
ISSN1286-4854
AutoresAngelo Bongiorno, Luciano Colombo, Fausto Cargnoni, Carlo Gatti, Mario Rosati,
Tópico(s)Semiconductor materials and interfaces
ResumoThe growth of self-interstitial clusters in crystalline Si is investigated by semi-empirical tight-binding molecular dynamics. The equilibrium configuration of each n-interstitial cluster (n = 2 − 11) has been obtained by adding one more dumbbell defect to the previously relaxed (n − 1) SI cluster in the series. We find an evolutionary path from compact (n < 5) to elongated (n ⩾ 5) clusters. We relate the shape evolution of clusters to the changes in their atomic coordination and bonding properties, using first principles structure calculations and a topological analysis of their associated electron densities.
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