Mass transport in CuInSe2 from first principles. Journal of Applied Physics Volume 113, Issue 13, 7 April 2013, Article number 133510

14 сентября 2018
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Контактные данные автора публикации Oikkonen, L.E.a, Ganchenkova, M.G.ab, Seitsonen, A.P.c, Nieminen, R.M.a a COMP Centre of Excellence, Department of Applied Physics, Aalto University, P.O. Box 11000, FI-00076 Aalto, Espoo, Finland b Department of Materials Science, National Resear
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The wide scatter in experimental results has not allowed drawing solid conclusions on self-diffusion in the chalcopyrite CuInSe2 (CIS). In this work, the defect-assisted mass transport mechanisms operating in CIS are clarified using first-principles calculations. We present how the stoichiometry of the material and temperature affect the dominant diffusion mechanisms. The most mobile species in CIS is shown to be copper, whose migration proceeds either via copper vacancies or interstitials. Both of these mass-mediating agents exist in the material abundantly and face rather low migration barriers (1.09 and 0.20 eV, respectively). Depending on chemical conditions, selenium mass transport relies either solely on selenium dumbbells, which diffuse with a barrier of 0.24 eV, or also on selenium vacancies whose diffusion is hindered by a migration barrier of 2.19 eV. Surprisingly, indium plays no role in long-range mass transport in CIS; instead, indium vacancies and interstitials participate in mechanisms that promote the formation of antisites on the cation sublattice. Our results help to understand how compositional inhomogeneities arise in CIS. © 2013 American Institute of Physics.
Indexed keywords
Chemical conditions; Diffusion mechanisms; First principles; First-principles calculation; Inhomogeneities; Migration barriers; Self-Diffusion; Transport mechanism
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