{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,23]],"date-time":"2026-03-23T13:16:24Z","timestamp":1774271784571,"version":"3.50.1"},"reference-count":50,"publisher":"AIP Publishing","issue":"12","funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21905074"],"award-info":[{"award-number":["21905074"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"The Key Research and Development Program for International Science and Technology Cooperation in Henan Province","award":["241111520100"],"award-info":[{"award-number":["241111520100"]}]},{"DOI":"10.13039\/501100010031","name":"Postdoctoral Research Foundation of China","doi-asserted-by":"publisher","award":["2024M750760"],"award-info":[{"award-number":["2024M750760"]}],"id":[{"id":"10.13039\/501100010031","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Distinguished Professor Grant of Henan University","award":["2018001T"],"award-info":[{"award-number":["2018001T"]}]},{"name":"Science Committee of RA","award":["24LCG-1C005"],"award-info":[{"award-number":["24LCG-1C005"]}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2026,3,28]]},"abstract":"<jats:p>Colloidal quantum dot (QD) solid-state films are fundamental building blocks for modern optoelectronic devices. In these films, the complex dielectric environment formed by surrounding QDs and organic ligands significantly modifies their electronic and excitonic properties, posing a considerable theoretical challenge. Herein, we report a robust first-principles scheme capable of accurately predicting the fundamental and optical gaps of these films. The methodology\u2019s success is rooted in a twofold innovation: the development of optimized, dimensionally consistent Gaussian basis sets that accurately treat both extended and confined systems, and a unique density functional parameterization. This parameterization employs screened range-separated hybrid density functional theory, uniquely incorporating the QD size-dependence of the range-separation parameter while introducing the solid-state film\u2019s scalar dielectric constant. This comprehensive scheme determines the electronic structure with an accuracy competing with state-of-the-art self-consistent GW calculations. Applying it to group IV and II\u2013VI QD solid-state films, we achieve an excellent reproduction of experimental fundamental and optical gaps, allowing the accurate determination of the exciton binding energy. We established that this binding energy in solid-state films scales linearly with the inverse QD diameter, a key relationship predicted by classical electrostatics that is largely independent of the material type. Conventional hybrid functional calculations are found to severely fail to quantify this energy and its size-dependent scaling relations. This work provides a cost-effective and broadly applicable theoretical framework for accurately determining the electronic and optical properties of colloidal QD solid-state films.<\/jats:p>","DOI":"10.1063\/5.0309776","type":"journal-article","created":{"date-parts":[[2026,3,23]],"date-time":"2026-03-23T12:21:36Z","timestamp":1774268496000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Linear tuning of exciton binding energy in colloidal quantum dot solid-state film"],"prefix":"10.1063","volume":"164","author":[{"given":"Zhilong","family":"Jin","sequence":"first","affiliation":[{"name":"Henan International Joint Laboratory of Quantum Dot Materials, and School of Nanoscience and Materials Engineering, Henan University 1 , Kaifeng, Henan 475001,","place":["China"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wei","family":"Xu","sequence":"additional","affiliation":[{"name":"Henan International Joint Laboratory of Quantum Dot Materials, and School of Nanoscience and Materials Engineering, Henan University 1 , Kaifeng, Henan 475001,","place":["China"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Meng","family":"Pei","sequence":"additional","affiliation":[{"name":"Henan International Joint Laboratory of Quantum Dot Materials, and School of Nanoscience and Materials Engineering, Henan University 1 , Kaifeng, Henan 475001,","place":["China"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yaobo","family":"Li","sequence":"additional","affiliation":[{"name":"Henan International Joint Laboratory of Quantum Dot Materials, and School of Nanoscience and Materials Engineering, Henan University 1 , Kaifeng, Henan 475001,","place":["China"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jingjing","family":"Min","sequence":"additional","affiliation":[{"name":"School of Physics and Engineering, Henan University of Science and Technology 2 , Luoyang 471023,","place":["China"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6461-072X","authenticated-orcid":false,"given":"David B.","family":"Hayrapetyan","sequence":"additional","affiliation":[{"name":"Institute of Chemical Physics after A.B. Nalbandyan of NAS RA 3 , 5\/2 Paruyr Sevak St., Yerevan 0014,","place":["Armenia"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Dangdang","family":"Xu","sequence":"additional","affiliation":[{"name":"Henan International Joint Laboratory of Quantum Dot Materials, and School of Nanoscience and Materials Engineering, Henan University 1 , Kaifeng, Henan 475001,","place":["China"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5990-1538","authenticated-orcid":false,"given":"Christos S.","family":"Garoufalis","sequence":"additional","affiliation":[{"name":"Materials Science Department, University of Patras 4 , 26504 Patras,","place":["Greece"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2782-3501","authenticated-orcid":false,"given":"Sotirios","family":"Baskoutas","sequence":"additional","affiliation":[{"name":"Materials Science Department, University of Patras 4 , 26504 Patras,","place":["Greece"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4352-2004","authenticated-orcid":false,"given":"Zaiping","family":"Zeng","sequence":"additional","affiliation":[{"name":"Henan International Joint Laboratory of Quantum Dot Materials, and School of Nanoscience and Materials Engineering, Henan University 1 , Kaifeng, Henan 475001,","place":["China"]}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2026,3,23]]},"reference":[{"key":"2026032308213199600_c1","doi-asserted-by":"publisher","first-page":"eaaz8541","DOI":"10.1126\/science.aaz8541","volume":"373","year":"2021","journal-title":"Science"},{"key":"2026032308213199600_c2","doi-asserted-by":"publisher","first-page":"192","DOI":"10.1038\/s41566-019-0364-z","volume":"13","year":"2019","journal-title":"Nat. Photonics"},{"key":"2026032308213199600_c3","doi-asserted-by":"publisher","first-page":"1168","DOI":"10.1038\/s41565-023-01441-z","volume":"18","year":"2023","journal-title":"Nat. Nanotechnol."},{"key":"2026032308213199600_c4","doi-asserted-by":"publisher","first-page":"4912","DOI":"10.1021\/acs.nanolett.2c01459","volume":"22","year":"2022","journal-title":"Nano Lett."},{"key":"2026032308213199600_c5","doi-asserted-by":"publisher","first-page":"3604","DOI":"10.1021\/acs.nanolett.2c00118","volume":"22","year":"2022","journal-title":"Nano Lett."},{"key":"2026032308213199600_c6","doi-asserted-by":"publisher","first-page":"3239","DOI":"10.1021\/acs.nanolett.3c00008","volume":"23","year":"2023","journal-title":"Nano Lett."},{"key":"2026032308213199600_c7","doi-asserted-by":"publisher","first-page":"4648","DOI":"10.1021\/acs.nanolett.3c01352","volume":"23","year":"2023","journal-title":"Nano Lett."},{"key":"2026032308213199600_c8","doi-asserted-by":"publisher","first-page":"2450","DOI":"10.1038\/s41467-025-57746-1","volume":"16","year":"2025","journal-title":"Nat. Commun."},{"key":"2026032308213199600_c9","doi-asserted-by":"publisher","first-page":"671","DOI":"10.1038\/s41586-018-0683-0","volume":"563","year":"2018","journal-title":"Nature"},{"key":"2026032308213199600_c10","doi-asserted-by":"publisher","first-page":"5695","DOI":"10.1021\/acs.chemrev.3c00742","volume":"124","year":"2024","journal-title":"Chem. Rev."},{"key":"2026032308213199600_c11","doi-asserted-by":"publisher","first-page":"L241405","DOI":"10.1103\/physrevb.104.l241405","volume":"104","year":"2021","journal-title":"Phys. Rev. B"},{"key":"2026032308213199600_c12","doi-asserted-by":"publisher","first-page":"6176","DOI":"10.1021\/acs.nanolett.5c00478","volume":"25","year":"2025","journal-title":"Nano Lett."},{"key":"2026032308213199600_c13","doi-asserted-by":"publisher","first-page":"21","DOI":"10.1021\/nl5024244","volume":"15","year":"2015","journal-title":"Nano Lett."},{"key":"2026032308213199600_c14","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1103\/RevModPhys.80.3","volume":"80","year":"2008","journal-title":"Rev. Mod. Phys."},{"key":"2026032308213199600_c15","doi-asserted-by":"publisher","first-page":"266802","DOI":"10.1103\/physrevlett.105.266802","volume":"105","year":"2010","journal-title":"Phys. Rev. Lett."},{"key":"2026032308213199600_c16","doi-asserted-by":"publisher","first-page":"1884","DOI":"10.1103\/physrevlett.51.1884","volume":"51","year":"1983","journal-title":"Phys. Rev. Lett."},{"key":"2026032308213199600_c17","doi-asserted-by":"publisher","first-page":"9044","DOI":"10.1021\/acs.jpclett.2c02247","volume":"13","year":"2022","journal-title":"J.\u00a0Phys. Chem. Lett."},{"key":"2026032308213199600_c18","doi-asserted-by":"publisher","first-page":"126402","DOI":"10.1103\/physrevlett.132.126402","volume":"132","year":"2024","journal-title":"Phys. Rev. Lett."},{"key":"2026032308213199600_c19","doi-asserted-by":"publisher","first-page":"226405","DOI":"10.1103\/physrevlett.109.226405","volume":"109","year":"2012","journal-title":"Phys. Rev. Lett."},{"key":"2026032308213199600_c20","doi-asserted-by":"publisher","first-page":"2818","DOI":"10.1021\/ja8087482","volume":"131","year":"2009","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2026032308213199600_c21","doi-asserted-by":"publisher","first-page":"2823","DOI":"10.1021\/acs.jctc.8b00049","volume":"14","year":"2018","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2026032308213199600_c22","doi-asserted-by":"publisher","first-page":"6287","DOI":"10.1021\/acs.jctc.8b00876","volume":"14","year":"2018","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2026032308213199600_c23","doi-asserted-by":"publisher","first-page":"3277","DOI":"10.1021\/acs.jpclett.7b01276","volume":"8","year":"2017","journal-title":"J.\u00a0Phys. Chem. Lett."},{"key":"2026032308213199600_c24","doi-asserted-by":"publisher","first-page":"165416","DOI":"10.1103\/physrevb.110.165416","volume":"110","year":"2024","journal-title":"Phys. Rev. B"},{"key":"2026032308213199600_c25","doi-asserted-by":"publisher","first-page":"451","DOI":"10.1002\/jcc.23153","volume":"34","year":"2013","journal-title":"J.\u00a0Comput. Chem."},{"key":"2026032308213199600_c26","doi-asserted-by":"publisher","first-page":"1285","DOI":"10.1002\/jcc.25195","volume":"39","year":"2018","journal-title":"J.\u00a0Comput. Chem."},{"key":"2026032308213199600_c27","doi-asserted-by":"publisher","first-page":"1064","DOI":"10.1002\/jcc.26521","volume":"42","year":"2021","journal-title":"J.\u00a0Comput. Chem."},{"key":"2026032308213199600_c28","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/physrevlett.77.3865","volume":"77","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"2026032308213199600_c29","doi-asserted-by":"publisher","first-page":"51","DOI":"10.1016\/j.cplett.2004.06.011","volume":"393","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"2026032308213199600_c30","doi-asserted-by":"publisher","first-page":"110","DOI":"10.1021\/acs.jctc.6b01039","volume":"13","year":"2017","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2026032308213199600_c31","doi-asserted-by":"publisher","first-page":"081204","DOI":"10.1103\/physrevb.88.081204","volume":"88","year":"2013","journal-title":"Phys. Rev. B"},{"key":"2026032308213199600_c32","doi-asserted-by":"publisher","first-page":"084007","DOI":"10.1103\/physrevmaterials.3.084007","volume":"3","year":"2019","journal-title":"Phys. Rev. Mater."},{"key":"2026032308213199600_c33","doi-asserted-by":"publisher","first-page":"035112","DOI":"10.1103\/physrevb.102.035112","volume":"102","year":"2020","journal-title":"Phys. Rev. B"},{"key":"2026032308213199600_c34","doi-asserted-by":"publisher","first-page":"3287","DOI":"10.1021\/acs.jctc.0c00086","volume":"16","year":"2020","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2026032308213199600_c35","volume-title":"Effective Medium Theory: Principles and Applications","year":"1999"},{"key":"2026032308213199600_c36","doi-asserted-by":"publisher","first-page":"224103","DOI":"10.1063\/1.5128334","volume":"151","year":"2019","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026032308213199600_c37","doi-asserted-by":"publisher","first-page":"1819","DOI":"10.1103\/physrevb.60.1819","volume":"60","year":"1999","journal-title":"Phys. Rev. B"},{"key":"2026032308213199600_c38","doi-asserted-by":"publisher","first-page":"712","DOI":"10.1109\/ted.2024.3517595","volume":"72","year":"2025","journal-title":"IEEE Trans. Electron Devices"},{"key":"2026032308213199600_c39","doi-asserted-by":"publisher","first-page":"21409","DOI":"10.1021\/jp206526s","volume":"115","year":"2011","journal-title":"J.\u00a0Phys. Chem. C"},{"key":"2026032308213199600_c40","unstructured":"See http:\/\/www.turbomole.com for more information about TURBOMOLE V7.3 2018, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007."},{"key":"2026032308213199600_c41","doi-asserted-by":"publisher","first-page":"3297","DOI":"10.1039\/b508541a","volume":"7","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026032308213199600_c42","doi-asserted-by":"publisher","first-page":"1057","DOI":"10.1039\/b515623h","volume":"8","year":"2006","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026032308213199600_c43","doi-asserted-by":"publisher","first-page":"502","DOI":"10.1038\/s43588-025-00810-z","volume":"5","year":"2025","journal-title":"Nat. Comput. Sci."},{"key":"2026032308213199600_c44","doi-asserted-by":"publisher","first-page":"113305","DOI":"10.1103\/physrevb.69.113305","volume":"69","year":"2004","journal-title":"Phys. Rev. B"},{"key":"2026032308213199600_c45","doi-asserted-by":"publisher","first-page":"1770","DOI":"10.1103\/PhysRevLett.79.1770","volume":"79","year":"1997","journal-title":"Phys. Rev. Lett."},{"key":"2026032308213199600_c46","doi-asserted-by":"publisher","first-page":"5726","DOI":"10.1103\/physrevb.38.5726","volume":"38","year":"1988","journal-title":"Phys. Rev. B"},{"key":"2026032308213199600_c47","doi-asserted-by":"publisher","first-page":"915","DOI":"10.1103\/physrevlett.78.915","volume":"78","year":"1997","journal-title":"Phys. Rev. Lett."},{"key":"2026032308213199600_c48","doi-asserted-by":"publisher","first-page":"5888","DOI":"10.1021\/nn201681s","volume":"5","year":"2011","journal-title":"ACS Nano"},{"key":"2026032308213199600_c49","doi-asserted-by":"publisher","first-page":"325","DOI":"10.1021\/nn8006916","volume":"3","year":"2009","journal-title":"ACS Nano"},{"key":"2026032308213199600_c50","volume-title":"Nanostructures: Theory and Modeling","year":"2004"}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0309776\/20948771\/124701_1_5.0309776.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0309776\/20948771\/124701_1_5.0309776.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,3,23]],"date-time":"2026-03-23T12:21:39Z","timestamp":1774268499000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/164\/12\/124701\/3384351\/Linear-tuning-of-exciton-binding-energy-in"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,3,23]]},"references-count":50,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2026,3,28]]}},"URL":"https:\/\/doi.org\/10.1063\/5.0309776","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2026,3,28]]},"published":{"date-parts":[[2026,3,23]]},"article-number":"124701"}}