An investigation was made of the interaction between interstitial O (Oi) and As dopant in heavily As-doped Si using first-principles total-energy calculations. The interaction between Oi and As (substitutional) was found to be short-ranged. The most stable configuration was with As and Oi as second-nearest neighbors, forming –Si–O–Si–As– type complexes, with a binding energy of 0.14–0.21eV. These complexes could trap Oi in their vicinity and thus reduce the Oi mobility. But the magnitude of trapping energy by such complexes was about 5 times smaller than the value estimated from the experimentally observed retardation of Oi diffusion in heavily As-doped Si. It was suggested that structural complexes involving other defects might resolve this discrepancy.

First-Principles Calculation of Interaction Between Interstitial O and As Dopant in Heavily As-Doped Si. G.H.Lu, Q.Wang, F.Liu: Journal of Applied Physics, 2007, 101[2], 026104