TU Darmstadt / ULB / TUbiblio

Role of copper interstitials in CuInSe2: First-principles calculations

Pohl, Johan and Klein, Andreas and Albe, Karsten (2011):
Role of copper interstitials in CuInSe2: First-principles calculations.
In: Physical Review B, p. 121201, 84, (12), ISSN 1098-0121, [Online-Edition: http://prb.aps.org/abstract/PRB/v84/i12/e121201],
[Article]

This is the latest version of this item.

Abstract

Formation enthalpies and migration barriers of copper interstitials and Frenkel pairs in CuInSe2 (CIS) are determined by first-principles calculations within density functional theory using the nonlocal screened exchange Heyd-Scuseria-Ernzerhof (HSE06) functional. Interstitials occur on four symmetrically inequivalent sites with formation enthalpies of 0.17–0.38 eV, which are much lower than previously reported values based on local approximations. A direct interstitial and indirect interstitialcy diffusion mechanism with migration barriers as low as 0.22 and 0.34 eV are identified. The results provide evidence that the fast interstitial diffusion of copper is important for understanding metastabilities, Fermi-level pinning at interfaces, electric-field-induced creation of p-n junctions, and widely varying experimentally measured diffusion coefficients in CIS devices.

Item Type: Article
Erschienen: 2011
Creators: Pohl, Johan and Klein, Andreas and Albe, Karsten
Title: Role of copper interstitials in CuInSe2: First-principles calculations
Language: English
Abstract:

Formation enthalpies and migration barriers of copper interstitials and Frenkel pairs in CuInSe2 (CIS) are determined by first-principles calculations within density functional theory using the nonlocal screened exchange Heyd-Scuseria-Ernzerhof (HSE06) functional. Interstitials occur on four symmetrically inequivalent sites with formation enthalpies of 0.17–0.38 eV, which are much lower than previously reported values based on local approximations. A direct interstitial and indirect interstitialcy diffusion mechanism with migration barriers as low as 0.22 and 0.34 eV are identified. The results provide evidence that the fast interstitial diffusion of copper is important for understanding metastabilities, Fermi-level pinning at interfaces, electric-field-induced creation of p-n junctions, and widely varying experimentally measured diffusion coefficients in CIS devices.

Journal or Publication Title: Physical Review B
Volume: 84
Number: 12
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science > Surface Science
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 21 Feb 2012 13:51
Official URL: http://prb.aps.org/abstract/PRB/v84/i12/e121201
Identification Number: doi:10.1103/PhysRevB.84.121201
Related URLs:
Funders: We thank BMBF for funding this work under the GRACIS project, Grant No. 03SF0359E, and Jülich Supercomputing Center (JSC) for computing time.
Export:

Available Versions of this Item

Optionen (nur für Redakteure)

View Item View Item