First-principles multiple-barrier diffusion theory. The case study of interstitial diffusion in CdTe

Yang, Ji -Hui; Park, Ji -Sang; Kang, Joongoo; Wei, Su -Huai

doi:10.1103/PhysRevB.91.075202

Title: First-principles multiple-barrier diffusion theory. The case study of interstitial diffusion in CdTe

Journal Article · Tue Feb 17 04:00:00 UTC 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI: https://doi.org/10.1103/PhysRevB.91.075202 · OSTI ID:1237016

Yang, Ji -Hui ^[1]; Park, Ji -Sang ^[2]; Kang, Joongoo ^[3]; Wei, Su -Huai ^[2]

National Renewable Energy Lab. (NREL), Golden, CO (United States); Arizona State University
National Renewable Energy Lab. (NREL), Golden, CO (United States)
DGIST, Daegu (Korea)

The diffusion of particles in solid-state materials generally involves several sequential thermal-activation processes. However, presently, diffusion coefficient theory only deals with a single barrier, i.e., it lacks an accurate description to deal with multiple-barrier diffusion. Here, we develop a general diffusion coefficient theory for multiple-barrier diffusion. Using our diffusion theory and first-principles calculated hopping rates for each barrier, we calculate the diffusion coefficients of Cd, Cu, Te, and Cl interstitials in CdTe for their full multiple-barrier diffusion pathways. As a result, we found that the calculated diffusivity agrees well with the experimental measurement, thus justifying our theory, which is general for many other systems.

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Research Organization:: Arizona State Univ., Tempe, AZ (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: EE0006344

OSTI ID:: 1237016

Report Number(s):: DOE-ASU--0006344-6

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 7 Vol. 91; ISSN 1098-0121; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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