Vacancies and self-interstitial defects in silicon are here investigated by means of semi-empirical quantum molecular dynamics simulations performed within the tight-binding model. We extensively discuss the process of formation and migration of native point defects and investigate their interaction and clustering phenomena. The formation of larger stable structures is further studied by combining tight-binding and Monte Carlo simulations. Tight-binding simulation results provide a global picture for defect-induced microstructure evolution in bulk silicon. These results are consistent with state-of- the-art experimental data and elucidate many relevant atomic-scale mechanisms.
Tight-Binding Theory of Native Point Defects in Silicon
COLOMBO, LUCIANO
Primo
Conceptualization
2002-01-01
Abstract
Vacancies and self-interstitial defects in silicon are here investigated by means of semi-empirical quantum molecular dynamics simulations performed within the tight-binding model. We extensively discuss the process of formation and migration of native point defects and investigate their interaction and clustering phenomena. The formation of larger stable structures is further studied by combining tight-binding and Monte Carlo simulations. Tight-binding simulation results provide a global picture for defect-induced microstructure evolution in bulk silicon. These results are consistent with state-of- the-art experimental data and elucidate many relevant atomic-scale mechanisms.File | Dimensione | Formato | |
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AnnRevMatRes - TBMD theory of native point defects in Si.pdf
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