Catechol adsorbed on TiO2 is one of the simplest models to explore the rel-evant properties of dye-sensitized solar cells.However,the effects of water and defects on the electronic levels and the ex-citonic properties of the catechol/TiO2 in-terface have been rarely explored.Here,we investigate four catechol/TiO2 inter-faces aiming to study the influence of cov-erage,water,and defects on the electronic levels and the excitonic properties of the catechol/TiO2 interface through the first-principles many-body Green's function theory.We find that the adsorption of catechol on the rutile(110)surface increases the energies of both the TiO2 valence band maximum and conduction band minimum by approximately 0.7 eV.The increasing coverage and the pres-ence of water can reduce the optical absorption of charge-transfer excitons with maximum oscillator strength.Regarding the reduced hydroxylated TiO2 substrate,the conduction band minimum decreases greatly,resulting in a sub-bandgap of 2.51 eV.The exciton dis-tributions in the four investigated interfaces can spread across several unit cells,especially for the hydroxylated TiO2 substrate.Although the hydroxylated TiO2 substrate leads to a lower open-circuit voltage,it may increase the separation between photogenerated electrons and holes and may therefore be beneficial for improving the photovoltaic efficiency by con-trolling its concentration.Our results may provide guidance for the design of highly efficient solar cells in future.

Min Wei;Fan Jin;Chenggong Liang;Lijuan Zhang;Shizhu Qiao;Yuchen Ma

Department of Physics and Electronic Engineering,Jinzhong University,Jinzhong 030619,China;School of Chemistry and Chemical Engineering,Shandong University,Jinan 250100,China;Department of Applied Chemistry,Yuncheng University,Yuncheng 044000,China

化学物理学报（英文版）

[1]Min Wei;Fan Jin;Chenggong Liang;Lijuan Zhang;Shizhu Qiao;Yuchen Ma-.Effects of Coverage,Water,and Defects on Catechol/TiO2 Interface)[J].化学物理学报（英文版）,2022(06):935-944

citonic

Effects,Coverage,Water,Defects,Catechol,TiO2,Interface,adsorbed,one,simplest,models,evant,properties,dye,sensitized,solar,cells,However,effects,water,defects,electronic,levels,catechol,have,been,rarely,explored,Here,four,aiming,study,influence,excitonic,through,first,principles,many,body,Green,function,theory,We,find,that,adsorption,rutile,surface,increases,energies,both,valence,maximum,conduction,minimum,by,approximately,eV,increasing,coverage,pres,can,optical,absorption,charge,transfer,excitons,oscillator,strength,Regarding,reduced,hydroxylated,substrate,decreases,greatly,resulting,bandgap,dis,tributions,investigated,interfaces,spread,across,several,unit,especially,Although,leads,lower,open,circuit,voltage,may,separation,between,photogenerated,electrons,holes,therefore,beneficial,improving,photovoltaic,efficiency,trolling,its,concentration,Our,results,provide,guidance,design,highly,efficient,future

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