Ab Initio Analysis of Point Defects in Plane-Stressed Si Single Crystal

The effect of compressive or tensile plane-stress on formation energies and electronic properties of point defects in Si single crystal was studied by first principles approach for in-plane strain up to 5.0 %. It was found that the formation energy of interstitial Si (I) decreased under tensile in-plane strain. On the other hand, the formation energy of vacancy (V) decreased under compressive in-plane strain. The most stable states of I and V in intrinsic Si were I+2 at T site and V0 respectively, independent of type and value of the in-plane strain.