The effect of N incorporation on B diffusion in amorphous Si O2 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.
Bibliographical noteFunding Information:
We acknowledge National Science Foundation (CAREER-CTS-0449373 and ECS-0304026), Robert A. Welch Foundation (F-1535), and Tokyo Electron, Ltd. for their financial support. We would also like to thank the Texas Advanced Computing Center for use of their computing resources.