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

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. 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.

Authors:
 [1];  [1];  [2];  [1]
  1. National Renewable Energy Lab. (NREL), Golden, CO (United States)
  2. DGIST, Daegu (Korea)
Publication Date:
Research Org.:
Arizona State Univ., Tempe, AZ (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
OSTI Identifier:
1237016
Alternate Identifier(s):
OSTI ID: 1180953
Report Number(s):
DOE-ASU-0006344-6
Journal ID: ISSN 1098-0121; PRBMDO
Grant/Contract Number:  
EE0006344; AC36-08GO28308; AC02-05CH11231
Resource Type:
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
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Yang, Ji -Hui, Park, Ji -Sang, Kang, Joongoo, and Wei, Su -Huai. First-principles multiple-barrier diffusion theory. The case study of interstitial diffusion in CdTe. United States: N. p., 2015. Web. doi:10.1103/PhysRevB.91.075202.
Yang, Ji -Hui, Park, Ji -Sang, Kang, Joongoo, & Wei, Su -Huai. First-principles multiple-barrier diffusion theory. The case study of interstitial diffusion in CdTe. United States. doi:10.1103/PhysRevB.91.075202.
Yang, Ji -Hui, Park, Ji -Sang, Kang, Joongoo, and Wei, Su -Huai. Tue . "First-principles multiple-barrier diffusion theory. The case study of interstitial diffusion in CdTe". United States. doi:10.1103/PhysRevB.91.075202. https://www.osti.gov/servlets/purl/1237016.
@article{osti_1237016,
title = {First-principles multiple-barrier diffusion theory. The case study of interstitial diffusion in CdTe},
author = {Yang, Ji -Hui and Park, Ji -Sang and Kang, Joongoo and Wei, Su -Huai},
abstractNote = {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.},
doi = {10.1103/PhysRevB.91.075202},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 7,
volume = 91,
place = {United States},
year = {2015},
month = {2}
}

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