Effects of Coverage,Water,and Defects on Catechol/TiO2 Interface  

覆盖面、水和缺陷对邻苯二酚/二氧化钛界面性质的影响

作　　者：Min Wei Fan Jin Chenggong Liang Lijuan Zhang Shizhu Qiao Yuchen Ma 魏敏;靳帆;梁成功;张丽娟;乔士柱;马玉臣(晋中学院物理与电子工程系,晋中030619;运城学院应用化学系,运城044000;山东大学化学与化工学院,济南250100)

机构地区：[1]Department of Physics and Electronic Engineering,Jinzhong University,Jinzhong 030619,China [2]Department of Applied Chemistry Yuncheng University,Yuncheng 044000,China [3]School of Chemistry and Chemical Engineering,Shandong University,Jinan 250100,China

出　　处：《Chinese Journal of Chemical Physics》2022年第6期935-944,I0060-I0063,I0073,共15页化学物理学报（英文）

基　　金：supported by the Scientific and Technological Innovation Programs of Higher Education Institutions in Shanxi(No.2020L0609 and No.2020L0556);the Doctoral research funds of Jinzhong University(jzxybsjjxm2019005);the Basic Research Program in Shanxi Province under the Grant No.20210302124345。

摘　　要：Catechol adsorbed on TiO_(2)is one of the simplest models to explore the relevant properties of dye-sensitized solar cells.However,the effects of water and defects on the electronic levels and the excitonic properties of the catechol/TiO_(2)interface have been rarely explored.Here,we investigate four catechol/TiO_(2)interfaces aiming to study the influence of coverage,water,and defects on the electronic levels and the excitonic properties of the catechol/TiO_(2)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 TiO_(2)valence band maximum and conduction band minimum by approximately 0.7 eV.The increasing coverage and the presence of water can reduce the optical absorption of charge-transfer excitons with maximum oscillator strength.Regarding the reduced hydroxylated TiO_(2)substrate,the conduction band minimum decreases greatly,resulting in a sub-bandgap of 2.51 eV.The exciton distributions in the four investigated interfaces can spread across several unit cells,especially for the hydroxylated TiO2substrate.Although the hydroxylated TiO_(2)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 controlling its concentration.Our results may provide guidance for the design of highly efficient solar cells in future.

关 键 词：Catechol/TiO2 interface EXCITON CHARGE-TRANSFER Many-body Green’s function theory 

分 类 号：O646[理学—物理化学] TM914.4[理学—化学]