Journal
PHYSICAL REVIEW B
Volume 91, Issue 7, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.91.075202
Keywords
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Funding
- US Department of Energy [DE-AC36-08GO28308]
- DGIST MIREBraiN Program
- Office of Science of the US Department of Energy [DE-AC02-05CH11231]
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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.
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