{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,27]],"date-time":"2026-07-27T18:44:08Z","timestamp":1785177848196,"version":"3.55.0"},"reference-count":56,"publisher":"IOP Publishing","issue":"5","license":[{"start":{"date-parts":[[2023,11,3]],"date-time":"2023-11-03T00:00:00Z","timestamp":1698969600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/iopscience.iop.org\/page\/copyright"},{"start":{"date-parts":[[2023,11,3]],"date-time":"2023-11-03T00:00:00Z","timestamp":1698969600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/iopscience.iop.org\/info\/page\/text-and-data-mining"}],"funder":[{"name":"National Key Research and Development Program of China","award":["No. 2019YFA0308500"],"award-info":[{"award-number":["No. 2019YFA0308500"]}]},{"name":"CAS Project for Young Scientists in Basic Research","award":["YSBR-003"],"award-info":[{"award-number":["YSBR-003"]}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"crossref","award":["No. 52250402 and 61888102"],"award-info":[{"award-number":["No. 52250402 and 61888102"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"crossref"}]},{"name":"the Fundamental Research Funds for the Central Universities"}],"content-domain":{"domain":["iopscience.iop.org"],"crossmark-restriction":false},"short-container-title":["J. Phys.: Condens. Matter"],"published-print":{"date-parts":[[2024,2,7]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>Copper selenide (Cu<jats:sub>2<\/jats:sub>Se) has attracted significant attention due to the extensive applications in thermoelectric and optoelectronic devices over the last few decades. Among various phase structures of Cu<jats:sub>2<\/jats:sub>Se, layered Cu<jats:sub>2<\/jats:sub>Se exhibits unique properties, such as purely thermal phase transition, high carrier mobility, high optical absorbance and high photoconductivity. Herein, we carry out a systematic investigation for the electronic structures of layered Cu<jats:sub>2<\/jats:sub>Se with several exchange-correlation functionals at different levels through first-principle calculations. It can be found that the electronic structures of layered Cu<jats:sub>2<\/jats:sub>Se are highly sensitive to the choice of functionals, and the correction of on-site Coulomb interaction also has a noticeable influence. Comparing with the results calculated with hybrid functional and G<jats:sub>0<\/jats:sub>W<jats:sub>0<\/jats:sub>method, it is found that the electronic structures calculated with LDA + <jats:italic>U<\/jats:italic> functional are relatively accurate for layered Cu<jats:sub>2<\/jats:sub>Se. In addition, the in-plane biaxial strain can lead to the transition of electronic properties from metal to semiconductor in the layered Cu<jats:sub>2<\/jats:sub>Se, attributed to the change of atomic orbital hybridization. Furthermore, we explore the spin-orbit coupling (SOC) effect of Cu<jats:sub>2<\/jats:sub>Se and find that the weak SOC effect on electronic structures mainly results from spatial inversion symmetry of Cu<jats:sub>2<\/jats:sub>Se. These findings provide valuable insights for further investigation on this compound.<\/jats:p>","DOI":"10.1088\/1361-648x\/ad05fc","type":"journal-article","created":{"date-parts":[[2023,10,23]],"date-time":"2023-10-23T18:45:29Z","timestamp":1698086729000},"page":"055501","update-policy":"https:\/\/doi.org\/10.1088\/crossmark-policy","source":"Crossref","is-referenced-by-count":4,"title":["First-principle study of the electronic structure of layered Cu<sub>2<\/sub>Se"],"prefix":"10.1088","volume":"36","author":[{"given":"Ju-Xia","family":"Yi","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rui-Zi","family":"Zhang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9548-0021","authenticated-orcid":true,"given":"Yu-Yang","family":"Zhang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9323-1307","authenticated-orcid":true,"given":"Shi-Xuan","family":"Du","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"266","published-online":{"date-parts":[[2023,11,3]]},"reference":[{"key":"cmad05fcbib1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-018-29457-9","volume":"8","author":"Menezes","year":"2018","journal-title":"Sci. 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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":"2023-08-15","name":"date_received","label":"Date Received","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2023-10-23","name":"date_accepted","label":"Date Accepted","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2023-11-03","name":"date_epub","label":"Online publication date","group":{"name":"publication_dates","label":"Publication dates"}}]}}