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

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.
 [1] ;  [1] ;  [2] ;  [1]
  1. National Renewable Energy Lab. (NREL), Golden, CO (United States)
  2. DGIST, Daegu (Korea)
Publication Date:
OSTI Identifier:
Report Number(s):
Journal ID: ISSN 1098-0121; PRBMDO
Grant/Contract Number:
EE0006344; AC36-08GO28308; AC02-05CH11231
Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 91; Journal Issue: 7; Journal ID: ISSN 1098-0121
American Physical Society (APS)
Research Org:
Arizona State Univ., Tempe, AZ (United States)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
Country of Publication:
United States