Crystalline Structure Around The Single Vacancy In Silicon: Formation Volume And Stress Effects

The crystalline structure surrounding a single neutral vacancy in silicon is investigated through extensive first-principles total-energy calculations. The results indicate the existence of two distinct distortions of the lattice around the vacancy with essentially the same formation energies at zero pressure, but, however, with different formation volumes. The effect of hydrostatic and biaxial stresses on the relative concentration of each distortion is discussed, suggesting experimental ways to investigate the crystalline structure around the single vacancy and its role as a mediator of atomic diffusion in silicon.53219920