{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,26]],"date-time":"2026-08-26T06:33:50Z","timestamp":1787726030229,"version":"build-2784847793"},"reference-count":27,"publisher":"Wiley","issue":"23","license":[{"start":{"date-parts":[[2025,11,9]],"date-time":"2025-11-09T00:00:00Z","timestamp":1762646400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["U23A20138"],"award-info":[{"award-number":["U23A20138"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004147","name":"Tsinghua University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100004147","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2025,11,28]]},"abstract":"<jats:p>\n                    Self\u2010assembled molecules (SAMs) have been widely used as hole\u2010selective layers for inverted perovskite solar cells. In this work, eight hole\u2010selective compounds containing different acidic anchoring groups are designed. Their anchoring effects on the typical indium tin oxide (ITO)\u00a0surface, including both absorption structure and electron states, are systematically studied using the first\u2010principles calculation method based on density functional theory. Among the eight anchoring groups, silicic acid, cyanoacetic acid, cyanophosphoric acid, and phosphoric acid are the strongest in the absorption ability, and it is found that an increase in the number of dehydrogenations of the anchoring groups leads to an increase in the adsorption capacity of SAMs. In addition, the adsorption of SAMs can also cause the change of ITO's work function, providing a potential strategy to modify the work function of transparent conductive oxide\u00a0substrate by anchoring group engineering. The Ab Initio Molecular Dynamics simulation at high temperature reveals that the silicic acid and phosphoric acid anchoring groups have the best thermal stability. Study of SAMs\/FAPbI\n                    <jats:sub>3<\/jats:sub>\n                    adsorption system reveals that cyanoacetic acid anchoring group has the largest adsorption energy. This work shows the great potential of precisely designed self\u2010assembled molecules for high\u2010performance perovskite solar cells.\n                  <\/jats:p>","DOI":"10.1002\/cphc.202400889","type":"journal-article","created":{"date-parts":[[2025,11,9]],"date-time":"2025-11-09T21:44:48Z","timestamp":1762724688000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["A First\u2010Principles Study of Anchoring Group Effects of Self\u2010Assembled Hole Transport Materials for Perovskite Solar Cells"],"prefix":"10.1002","volume":"26","author":[{"given":"Yue","family":"Liu","sequence":"first","affiliation":[{"name":"State Key Laboratory of Power System Department of Electrical Engineering Tsinghua University  Beijing 100084 Haidian P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Boxin","family":"Jiao","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Power System Department of Electrical Engineering Tsinghua University  Beijing 100084 Haidian P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Minghao","family":"Li","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Power System Department of Electrical Engineering Tsinghua University  Beijing 100084 Haidian P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ruimao","family":"Hua","sequence":"additional","affiliation":[{"name":"Key Laboratory of Organic Optoelectronics &amp; Molecular Engineering of Ministry of Education Department of Chemistry Tsinghua University  Beijing 100084 Haidian P. R. China"},{"name":"College of Chemistry Xinjiang University  Urumqi 830017 Xinjiang P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6383-7383","authenticated-orcid":false,"given":"Chenyi","family":"Yi","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Power System Department of Electrical Engineering Tsinghua University  Beijing 100084 Haidian P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,11,9]]},"reference":[{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1038\/srep00591"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja809598r"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1038\/nmat4014"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1228604"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1038\/nature12340"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja411509g"},{"key":"e_1_2_7_8_1","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.abo7422"},{"key":"e_1_2_7_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.xinn.2022.100310"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.23919\/IEN.2024.0001"},{"key":"e_1_2_7_11_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.joule.2024.02.019"},{"key":"e_1_2_7_12_1","doi-asserted-by":"publisher","DOI":"10.1021\/nn406020d"},{"key":"e_1_2_7_13_1","doi-asserted-by":"publisher","DOI":"10.1039\/C5TA05286F"},{"key":"e_1_2_7_14_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202300314"},{"key":"e_1_2_7_15_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.abf5602"},{"key":"e_1_2_7_16_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.ade9637"},{"key":"e_1_2_7_17_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-023-06745-7"},{"key":"e_1_2_7_18_1","doi-asserted-by":"publisher","DOI":"10.1002\/adma.202420155"},{"key":"e_1_2_7_19_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-025-59515-6"},{"key":"e_1_2_7_20_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.adj9602"},{"key":"e_1_2_7_21_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202419608"},{"key":"e_1_2_7_22_1","doi-asserted-by":"publisher","DOI":"10.1002\/adma.202312264"},{"key":"e_1_2_7_23_1","doi-asserted-by":"publisher","DOI":"10.1039\/D3CP03200K"},{"key":"e_1_2_7_24_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2022.154829"},{"key":"e_1_2_7_25_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2022.153716"},{"key":"e_1_2_7_26_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2021.150267"},{"key":"e_1_2_7_27_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-024-51760-5"},{"key":"e_1_2_7_28_1","doi-asserted-by":"publisher","DOI":"10.1039\/D5EE00189G"}],"container-title":["ChemPhysChem"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cphc.202400889","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,12,4]],"date-time":"2025-12-04T18:31:09Z","timestamp":1764873069000},"score":1,"resource":{"primary":{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/10.1002\/cphc.202400889"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,11,9]]},"references-count":27,"journal-issue":{"issue":"23","published-print":{"date-parts":[[2025,11,28]]}},"alternative-id":["10.1002\/cphc.202400889"],"URL":"https:\/\/doi.org\/10.1002\/cphc.202400889","archive":["Portico"],"relation":{},"ISSN":["1439-4235","1439-7641"],"issn-type":[{"value":"1439-4235","type":"print"},{"value":"1439-7641","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,11,9]]},"assertion":[{"value":"2025-03-29","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2025-11-09","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e202400889"}}