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

Title
First-principles multiple-barrier diffusion theory: The case study of interstitial diffusion in CdTe
Authors
Yang, Ji-HuiPark, Ji-SangKang, JoongooWei, Su-Huai
DGIST Authors
Kang, Joongoo
Issue Date
2015-02
Citation
Physical Review B: Condensed Matter and Materials Physics, 91(7)
Type
Article
Article Type
Article
Keywords
TOTAL-ENERGY CALCULATIONSWAVE BASIS-SETAB-INITIOSELF-DIFFUSIONIMPURITY DIFFUSIONSILICONMETALSSEMICONDUCTORSCONSTANTSLITHIUM
ISSN
2469-9950
Abstract
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.
URI
http://hdl.handle.net/20.500.11750/2932
DOI
10.1103/PhysRevB.91.075202
Publisher
American Chemical Society
Related Researcher
  • Author Kang, Joon Goo Computational Materials Theory Group
  • Research Interests Computational Materials Science & Materials Design; Nanomaterials for Energy Applications; Theoretical Condensed Matter Physics
Files:
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Collection:
Department of Emerging Materials ScienceComputational Materials Theory Group1. Journal Articles


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