The effect of N incorporation on B diffusion in amorphous SiO2 was presented based on spin-polarized density functional theory calculations. The results showed that N incorporation led to a decrease in O vacancy concentration, which was largely responsible for the retarded B diffusion by reducing diffusion mediators such as E’ and S centers. The ground state structure of the B-N complex, along with possible formation routes, were also determined. The direct B-N bonding interaction appears to only slightly increase the activation energy of B diffusion.

On the Origin of Nitrogen-Induced Retardation of Boron Diffusion in Amorphous Silica. C.L.Kuo, G.S.Hwang: Applied Physics Letters, 2008, 92[9], 092111