Interaction between Atomic Vacancies in Crystalline Si Wafer: A Tight-binding Molecular Dynamics Study

Kazuaki Takata, Kenji Tsuruta, Takafumi Ogawa, Hiroshi Iyetomi
2012 Transactions of the Materials Research Society of Japan  
Vacancy interaction in crystalline Si wafer is studied by numerical simulation based on the Tight-Binding Molecular Dynamics (TBMD) method. We evaluate an effective interaction between vacancy pair in bulk and in a thin slab as model systems of a Si wafer. In the case of vacancy pair in bulk crystal, results reveal that there is an effective "capture radius" of the vacancies to form a divacancy at around 8Å at 300K and 13Å at 600K. Surface structure involving vacancies in Si slab undergoes a
more » ... onstruction accompanying dimer-rows in [110] direction initiated by the vacancies. The capture radius is also found to exist in the slab and binding energy of the divacancy has depth dependence due to the surface effect.
doi:10.14723/tmrsj.37.143 fatcat:d3q3e4mrozelvp33pfsg4fbcqm