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First-principles multiple-barrier diffusion theory: The case study of interstitial diffusion in CdTe
- 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
- DGIST Authors
- Kang, Joongoo
- Issue Date
- Physical Review B: Condensed Matter and Materials Physics, 91(7)
- Article Type
- TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; AB-INITIO; SELF-DIFFUSION; IMPURITY DIFFUSION; SILICON; METALS; SEMICONDUCTORS; CONSTANTS; LITHIUM
- 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. We found that the calculated diffusivity agrees well with the experimental measurement, thus justifying our theory, which is general for many other systems. © 2015 American Physical Society.
- American Chemical Society
- Related Researcher
Computational Materials Theory Group
Computational Materials Science ＆ Materials Design; Nanomaterials for Energy Applications; Theoretical Condensed Matter Physics
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- Department of Emerging Materials ScienceComputational Materials Theory Group1. Journal Articles
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