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Title: Hydrogen states in mixed-cation CuIn(1−x)GaxSe2 chalcopyrite alloys: a combined study by first-principles density-functional calculations and muon-spin spectroscopy
Authors: Marinopoulos, A. G. 
Vilão, R. C. 
Alberto, H. V.
Ribeiro, E. F. M.
Gil, J. M.
Mengyan, P. W. 
Goeks, M. R.
Kauk-Kuusik, M.
Lord, J. S. 
Keywords: Chalcopyrite solar cells; ab initio calculations; Hydrogen; Muon spectroscopy
Issue Date: 2021
Publisher: Taylor & Francis
Project: UID/FIS/04564/2016 
Serial title, monograph or event: Philosophical Magazine
Volume: 101
Issue: 22
Abstract: First-principles calculations were performed jointly with muon-spin (µSR) spectroscopy experiments in order to examine the electrical activity of hydrogen in mixed-cation chalcopyrite Cu(In1−x,Gax)Se2 (CIGS) alloys and other related compounds commonly used as absorbers in solar-cell technology. The study targeted the range of Ga concentrations most relevant in typical solar cells. By means of a hybridfunctional approach the charge-transition levels of hydrogen were determined and the evolution of the defect pinning level, E(+/–), was monitored as a function of the Ga content. The use of E(+/–) as a metric of the charge-neutrality level allowed the alignment of band structures, thus providing the band offsets between the CuInSe2 compound and the CIGS alloys. The µSR measurements in both thin-film and bulk CIGS materials confirmed that the positively-charged state is the thermodynamically stable configuration of hydrogen for p-type conditions. The interpretation of the µSR data further addressed the existence of a metastable quasi-atomic neutral configuration that was resolved from the calculations and led to a formation model for muon implantation.
ISSN: 1478-6435
DOI: 10.1080/14786435.2021.1972178
Rights: openAccess
Appears in Collections:I&D CFis - Artigos em Revistas Internacionais

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