Theoretical Investigation of the Interaction of the CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water

Sahoo SK, Raghupathy RKM, Kühne TD, Mirhosseini H (2018)

Publication Type: Journal article

Publication year: 2018

Journal

Journal of Physical Chemistry C American Chemical Society

Book Volume: 122

Pages Range: 21202-21209

Journal Issue: 37

DOI: 10.1021/acs.jpcc.8b06709

Abstract

We performed ab initio calculations to study oxygen and hydrogen point defects in the CuInSe2 (CISe) solar-cell material. We found that H interstitial defects (when one H atom is surrounded by four Se atoms) and HCu (when a H atom is replacing a Cu atom) are the most stable defects. Whereas these H substitutional defects remain neutral, H interstitial defects act as donor defects and are detrimental to the cell performance. The incorporation of H2 into the CISe lattice, on the other hand, is harmless to the p-type conductivity. Oxygen atoms tend to either substitute Se atoms in the CISe lattice or form interstitial defects, though the formation of substitutional defects is more favorable. All oxygen point defects have high formation energies, which results in a low concentration of these defects in CISe. However, the presence of oxygen in the system leads to the formation of secondary phases such as In2O3 and InCuO2. In addition to the point defects, we studied the adsorption of H2O molecules on a defect-free surface and a surface with a (2VCu + InCu) defect using the ab initio thermodynamics technique. Our results indicate that the dissociative water adsorption on the CISe surface is energetically unfavorable. Furthermore, in order to obtain a water-free surface, the surface with defects has to be calcined at a higher temperature compared to the defect-free surface.

Involved external institutions

Universität Paderborn DE Germany (DE)

How to cite

APA:

Sahoo, S.K., Raghupathy, R.K.M., Kühne, T.D., & Mirhosseini, H. (2018). Theoretical Investigation of the Interaction of the CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. Journal of Physical Chemistry C, 122(37), 21202-21209. https://doi.org/10.1021/acs.jpcc.8b06709

MLA:

Sahoo, Sudhir K., et al. "Theoretical Investigation of the Interaction of the CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water." Journal of Physical Chemistry C 122.37 (2018): 21202-21209.

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