skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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:
Journal Article: 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. https://doi.org/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. https://doi.org/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},
url = {https://www.osti.gov/biblio/1237016}, journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 7,
volume = 91,
place = {United States},
year = {2015},
month = {2}
}

Journal Article:

Citation Metrics:
Cited by: 10 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Issues and challenges facing rechargeable lithium batteries
journal, November 2001


Ab Initio Investigations of Lithium Diffusion in Carbon Nanotube Systems
journal, February 2002


Li Diffusion in Li x CoO 2 Probed by Muon-Spin Spectroscopy
journal, September 2009


Nanoionics-based resistive switching memories
journal, November 2007


Atomistic Mechanism of Boron Diffusion in Silicon
journal, December 2006


Mechanism of Boron Diffusion in Silicon: An Ab Initio and Kinetic Monte Carlo Study
journal, November 1999


First-Principles Simulations of Boron Diffusion in Graphite
journal, January 2007


Experiments on atomic-scale mechanisms of diffusion
journal, July 1991


Diffusion, Coalescence, and Reconstruction of Vacancy Defects in Graphene Layers
journal, November 2005


First-principles calculations of self-diffusion constants in silicon
journal, April 1993


Thermodynamics of Point Defects and Their Relation with Bulk Properties
journal, November 1987


Self-diffusion and impurity diffusion of fee metals using the five-frequency model and the Embedded Atom Method
journal, February 1989


First-Principles Calculations of Absolute Concentrations and Self-Diffusion Constants of Vacancies in Lithium
journal, July 1996


Self-Diffusion Rates in Al from Combined First-Principles and Model-Potential Calculations
journal, July 2002


Free energy and entropy of diffusion by ab initio molecular dynamics: Alkali ions in silicon
journal, May 1993


First-Principles Calculation of Self-Diffusion Coefficients
journal, May 2008


Fabrication procedures and process sensitivities for CdS/CdTe solar cells
journal, September 1999


Effect of Copassivation of Cl and Cu on CdTe Grain Boundaries
journal, October 2008


The Activated Complex in Chemical Reactions
journal, February 1935


Frequency factors and isotope effects in solid state rate processes
journal, January 1957


Sampling the diffusion paths of a neutral vacancy in silicon with quantum mechanical calculations
journal, November 2004


Inhomogeneous Electron Gas
journal, November 1964


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Generalized Gradient Approximation Made Simple
journal, October 1996


Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006


Origin of Novel Diffusions of Cu and Ag in Semiconductors: The Case of CdTe
journal, June 2013


Anomalous Diffusion Profiles of Ag in CdTe due to Chemical Self-Diffusion
journal, April 2005


The diffusion of copper in cadmium telluride
journal, February 1992


Overcoming the doping bottleneck in semiconductors
journal, August 2004


Inhomogeneous Electron Gas
journal, March 1973


    Works referencing / citing this record:

    Point defect engineering in thin-film solar cells
    journal, June 2018


    Point defect engineering in thin-film solar cells
    journal, June 2018


    Kinetic Simulations of Cu Doping in Chlorinated CdSeTe PV Absorbers
    journal, February 2019


    Energetics and Electronic Properties of Interstitial Chlorine in CdTe
    journal, October 2018


    Non-Radiative Carrier Recombination Enhanced by Two-Level Process: A First-Principles Study
    journal, February 2016


    Defect interactions and the role of complexes in the CdTe solar cell absorber
    journal, January 2017


    Theoretical analysis of non-radiative multiphonon recombination activity of intrinsic defects in CdTe
    journal, February 2016


    Review on first-principles study of defect properties of CdTe as a solar cell absorber
    journal, July 2016


    Metastability and reliability of CdTe solar cells
    journal, March 2018


    Phosphorus Diffusion Mechanisms and Deep Incorporation in Polycrystalline and Single-Crystalline CdTe
    journal, May 2016


    Beyond thermodynamic defect models: A kinetic simulation of arsenic activation in CdTe
    journal, October 2018