On the origin of nitrogen-induced retardation of boron diffusion in amorphous silica

Chin Lung Kuo; Gyeong S. Hwang

doi:10.1063/1.2840698

On the origin of nitrogen-induced retardation of boron diffusion in amorphous silica

Chin Lung Kuo, Gyeong S. Hwang

Chemical Engineering & Materials Science

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Article number	092111
Journal	Applied Physics Letters
Volume	92
Issue number	9
DOIs	https://doi.org/10.1063/1.2840698
State	Published - 2008

Bibliographical note

Funding 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.

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abstract = "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.",

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N2 - 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.

AB - 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.

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On the origin of nitrogen-induced retardation of boron diffusion in amorphous silica

Abstract

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