{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,8]],"date-time":"2025-11-08T15:03:10Z","timestamp":1762614190983,"version":"build-2065373602"},"reference-count":52,"publisher":"IOP Publishing","issue":"5","license":[{"start":{"date-parts":[[2022,4,14]],"date-time":"2022-04-14T00:00:00Z","timestamp":1649894400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/publishingsupport.iopscience.iop.org\/iop-standard\/v1"},{"start":{"date-parts":[[2022,4,14]],"date-time":"2022-04-14T00:00:00Z","timestamp":1649894400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/iopscience.iop.org\/info\/page\/text-and-data-mining"}],"funder":[{"name":"FCT","award":["MAC\/29696\/2017"],"award-info":[{"award-number":["MAC\/29696\/2017"]}]},{"DOI":"10.13039\/501100008530","name":"FEDER","doi-asserted-by":"crossref","id":[{"id":"10.13039\/501100008530","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["iopscience.iop.org"],"crossmark-restriction":false},"short-container-title":["Phys. Scr."],"published-print":{"date-parts":[[2022,5,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    The introduction of oxygen in thin-film solar cells based on the CuInSe\n                    <jats:sub>2<\/jats:sub>\n                    compound and related CuInSe\n                    <jats:sub>2<\/jats:sub>\n                    \/CdS devices has been known to affect their electrical properties, with a tendency of neutralizing part of the donor density and favoring a\n                    <jats:italic>p<\/jats:italic>\n                    -type behavior for the CuInSe\n                    <jats:sub>2<\/jats:sub>\n                    (CIS) absorber material. The present study employed calculations based on density-functional theory supplemented with a hybrid-functional approach to determine the energetics of oxygen incorporation in the bulk CIS compound and the CIS\/CdS heterojunction interface. The latter was represented by two distinct faceted interface variants. Oxygen atoms were assumed to exist both as interstitial and substitutional impurities, in the latter case occupying vacant selenium sites. The calculations identified the structural relaxation patterns and examined the thermodynamic stability of the impurity as a function of the electron and the elemental chemical potentials. Oxygen was found to incorporate favourably at the core of the CIS\/CdS interfaces, in most cases by taking up a bridging position within the nearest In\u2013In pair. The sites of the lowest-energy oxygen configurations were found to be associated with a copper-poor local environment, owing to the presence of copper vacancies or the relaxation-induced breaking of a copper-oxygen bond. The electronic structures of the CIS\/CdS interfaces were also studied by analyzing the site-projected and layer-resolved densities of states for several layers within the interfacial cores. Oxygen introduced deep-lying nonbonding levels and impurity-host bonding states in the valence-energy region.\n                  <\/jats:p>","DOI":"10.1088\/1402-4896\/ac6462","type":"journal-article","created":{"date-parts":[[2022,4,5]],"date-time":"2022-04-05T18:22:57Z","timestamp":1649182977000},"page":"055810","update-policy":"https:\/\/doi.org\/10.1088\/crossmark-policy","source":"Crossref","is-referenced-by-count":2,"title":["Binding and energetics of oxygen at the CuInSe\n                    <sub>2<\/sub>\n                    chalcopyrite and the CuInSe\n                    <sub>2<\/sub>\n                    \/CdS interface"],"prefix":"10.1088","volume":"97","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1951-4832","authenticated-orcid":true,"given":"A G","family":"Marinopoulos","sequence":"first","affiliation":[]}],"member":"266","published-online":{"date-parts":[[2022,4,14]]},"reference":[{"key":"psac6462bib1","doi-asserted-by":"publisher","first-page":"479","DOI":"10.1016\/0379-6787(86)90105-5","type":"journal-article","volume":"16","author":"Noufi","year":"1986","journal-title":"Sol. 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All rights, including for text and data mining, AI training, and similar technologies, are reserved.","name":"copyright_information","label":"Copyright Information"},{"value":"2021-12-25","name":"date_received","label":"Date Received","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2022-04-05","name":"date_accepted","label":"Date Accepted","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2022-04-14","name":"date_epub","label":"Online publication date","group":{"name":"publication_dates","label":"Publication dates"}}]}}