Theoretical study on the diffusion mechanism of Cd in the Cu-poor phase of CuInSe2 solar cell material

Kiss J, Gruhn T, Roma G, Felser C (2013)

Publication Type: Journal article

Publication year: 2013

Journal

Journal of Physical Chemistry C American Chemical Society

Book Volume: 117

Pages Range: 25933-25938

Journal Issue: 49

DOI: 10.1021/jp4087877

Abstract

We have employed first-principles static and molecular dynamics (MD) calculations with semilocal and screened-exchange hybrid density functionals to study the diffusion of Cd in bulk CuIn5Se8, a copper-poor ordered vacancy compound of CuInSe2. The diffusion mechanism and the underlying kinetics/energetics were investigated by combining ab initio metadynamics simulations and nudged elastic band (NEB) calculations. We found that the migration of Cd occurs via a kick-out of Cu atoms, assisted by the pristine vacancies that are constitutive of this compound, and follows a double-hump energy profile. The rate-limiting step has a barrier of about 1 eV at 0 K but reduces to 0.3 eV at 850 K, pointing out non-negligible dynamical effects. Hybrid functional calculations reveal that Cd impurities are doubly positively charged (Cd2+) in p-type and intrinsic conditions. The position of the 0/2+ charge transition level explains why Cd impurities do not constitute deep traps for carriers, making them not harmful for the solar cell device. © 2013 American Chemical Society.

Involved external institutions

Johannes Gutenberg-Universität Mainz (JGU) DE Germany (DE)

How to cite

APA:

Kiss, J., Gruhn, T., Roma, G., & Felser, C. (2013). Theoretical study on the diffusion mechanism of Cd in the Cu-poor phase of CuInSe2 solar cell material. Journal of Physical Chemistry C, 117(49), 25933-25938. https://doi.org/10.1021/jp4087877

MLA:

Kiss, Janos, et al. "Theoretical study on the diffusion mechanism of Cd in the Cu-poor phase of CuInSe2 solar cell material." Journal of Physical Chemistry C 117.49 (2013): 25933-25938.

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