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However, the PSCs using these HTMs continue to suffer from exciton recombination induced by energy level misalignment and defect states. Herein, an ingenious molecular design for HTMs (\n                    <jats:bold>WD03<\/jats:bold>\n                    with triphenylethylene and\n                    <jats:bold>WD04<\/jats:bold>\n                    with trithienylethylene) is reported to modulate their energy levels and passivation effectively. The optimal band alignment between\n                    <jats:bold>WD03<\/jats:bold>\n                    and perovskite is crucial for enhancing the open\u2010circuit voltage (\n                    <jats:italic>V<\/jats:italic>\n                    <jats:sub>oc<\/jats:sub>\n                    ), which minimizes the interface carrier recombination. The theoretical analysis reveals that replacing thiophene with benzene enhances the passivation ability of HTM, resulting in a more substantial passivation effect on the Pb\u2010cluster defect of perovskite. These factors contribute to a high\n                    <jats:italic>V<\/jats:italic>\n                    <jats:sub>oc<\/jats:sub>\n                    (1.194\u00a0V) of\n                    <jats:bold>WD03<\/jats:bold>\n                    \u2010based cell, ranking among the highest values for\n                    <jats:italic>n\u2013i\u2013p<\/jats:italic>\n                    PSCs with a normal bandgap perovskite absorber. Moreover, the propeller\u2010shaped\n                    <jats:bold>WD03<\/jats:bold>\n                    strikes an excellent balance between charge transport and film quality. Owing to these advantages, the PSC based on dopant\u2010free\n                    <jats:bold>WD03<\/jats:bold>\n                    with surface modification attains a remarkable efficiency of 23.66% and the PSC based on doped\n                    <jats:bold>WD03<\/jats:bold>\n                    reaches an exceptional efficiency of 25.79%. Following the substitution of trithienylethylene with triphenylethylene, the\n                    <jats:bold>WD03<\/jats:bold>\n                    \u2010based cell exhibits enhanced stability compared to the cell based on\n                    <jats:bold>WD04<\/jats:bold>\n                    . This work emphasizes the significance of molecular engineering of HTMs in regulating energy level and passivation ability, which are crucial for achieving high\n                    <jats:italic>V<\/jats:italic>\n                    <jats:sub>oc<\/jats:sub>\n                    and stability in PSCs.\n                  <\/jats:p>","DOI":"10.1002\/anie.202523799","type":"journal-article","created":{"date-parts":[[2026,2,12]],"date-time":"2026-02-12T04:41:31Z","timestamp":1770871291000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Reducing Interface Energy Loss of Perovskite Solar Cells by Molecular Engineering of Hole\u2010Transporting Materials"],"prefix":"10.1002","volume":"65","author":[{"given":"Guang","family":"Shao","sequence":"first","affiliation":[{"name":"School of Chemistry Sun Yat\u2010sen University Guangzhou Guangdong China"},{"name":"Shenzhen Research Institute Sun Yat\u2010sen University Shenzhen Guangdong China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shang\u2010Gen","family":"Yang","sequence":"additional","affiliation":[{"name":"School of Chemistry Sun Yat\u2010sen University Guangzhou Guangdong China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jian","family":"Chen","sequence":"additional","affiliation":[{"name":"School of Chemistry Sun Yat\u2010sen University Guangzhou Guangdong China"},{"name":"Shenzhen Research Institute Sun Yat\u2010sen University Shenzhen Guangdong China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dian","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Chemistry Sun Yat\u2010sen University Guangzhou Guangdong China"},{"name":"Shenzhen Research Institute Sun Yat\u2010sen University Shenzhen Guangdong China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jun\u2010Jie","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Chemistry Sun Yat\u2010sen University Guangzhou Guangdong China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zu\u2010Kun","family":"Zhou","sequence":"additional","affiliation":[{"name":"School of Chemistry Sun Yat\u2010sen University Guangzhou Guangdong China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jing","family":"Xiao","sequence":"additional","affiliation":[{"name":"School of Chemistry Sun Yat\u2010sen University Guangzhou Guangdong China"},{"name":"Shenzhen Research Institute Sun Yat\u2010sen University Shenzhen Guangdong China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Long","family":"Jiang","sequence":"additional","affiliation":[{"name":"Instrumental Analysis &amp; Research Center Sun Yat\u2010Sen University Guangzhou Guangdong China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhi\u2010Zheng","family":"Wu","sequence":"additional","affiliation":[{"name":"School of Chemistry Sun Yat\u2010sen University Guangzhou Guangdong China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hiroyuki","family":"Kanda","sequence":"additional","affiliation":[{"name":"Institute of Chemical Sciences and Engineering Ecole Polytechnique Federale de Lausanne (EPFL) Sion Switzerland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hua","family":"Yang","sequence":"additional","affiliation":[{"name":"Institute of High Energy Physics Chinese Academy of Sciences (CAS) Beijing China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zeliang","family":"Qiu","sequence":"additional","affiliation":[{"name":"College of Materials and Chemistry and Chemical Engineering Chengdu University of Technology Chengdu China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ruiyuan","family":"Hu","sequence":"additional","affiliation":[{"name":"New Energy Technology Engineering Laboratory of Jiangsu Province, School of Science Nanjing University of Posts and 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