Utilize este identificador para referenciar este registo:
https://hdl.handle.net/10316/96817
Título: | Hydrogen states in mixed-cation CuIn(1−x)GaxSe2 chalcopyrite alloys: a combined study by first-principles density-functional calculations and muon-spin spectroscopy | Autor: | 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. |
Palavras-chave: | Chalcopyrite solar cells; ab initio calculations; Hydrogen; Muon spectroscopy | Data: | 2021 | Editora: | Taylor & Francis | Citação: | https://doi.org/10.1080/14786435.2021.1972178 | Projeto: | UID/FIS/04564/2016 PTDC/FIS-MAC/29696/2017 |
Título da revista, periódico, livro ou evento: | Philosophical Magazine | Volume: | 101 | Número: | 22 | Resumo: | 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. | URI: | https://hdl.handle.net/10316/96817 | ISSN: | 1478-6435 1478-6443 |
DOI: | 10.1080/14786435.2021.1972178 | Direitos: | openAccess |
Aparece nas coleções: | I&D CFis - Artigos em Revistas Internacionais |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
---|---|---|---|---|
philmag-cigs-H-29-Jul.pdf | 1.84 MB | Adobe PDF | Ver/Abrir |
Este registo está protegido por Licença Creative Commons