Abstract
The effect of N incorporation on B diffusion in amorphous SiO2 is presented based on spin-polarized density functional theory calculations. Our results show that N incorporation leads to the decrease of O vacancy concentration, which is largely responsible for the retarded B diffusion by reducing diffusion mediators such as E′ and S centers. We also determine the ground state structure of the BN complex, along with possible formation routes. The direct BN bonding interaction appears to only slightly increase the activation energy of B diffusion.
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