A Solvation Model for Performance Enhancement of Dye-Sensitized Solar Cells  

作　　者：Adel Daoud Ali Cheknane Jean Michel Nunzi Afak Meftah 

机构地区：[1]Laboratoire des Matériaux Semi-Conducteurs et Métalliques(LMSM),Universitéde Biskra,Biskra,Algeria [2]Laboratoire des Semi-Conducteurs et Matériaux Fonctionnels(LSMF),UniversitéAmar Telidji de Laghouat,Laghouat,Algérie [3]Department of Chemistry,Queen’s University,Kingston,Canada [4]Department of Engineering Physics and Astronomy,Queen’s University,Kingston,Canada

出　　处：《Fluid Dynamics & Materials Processing》2022年第6期1569-1579,共11页流体力学与材料加工（英文）

基　　金：Financial support for this work by the Natural Sciences and Engineering Research Council of Canada(NSERC),Grant No.RGPIN-2020-07016,Canada’s Federal Funding Agency for University-Based Research and Student Training is acknowledged.

摘　　要：A solubility model for Merocyanine-540 dye together with the interface’s electron transfer kinetics of MC-540/TiO2 has been investigated(Merocyanine 540-based dye has been used effectively in dye-sensitized solar cells).The highest absorption peaks were recorded at 489 nm and 493 nm in Water and Ethanol solvent,vs.the vacuum phase which yielded 495 nm(associated with a modest electron injection-free energy value(
Ginj)of−2.34 eV for both Water and Ethanol solvents).The time-dependent density functional theory(TD-DFT)method approach has been applied in this simulation.Additionally,the electronic structure and simulated UV-Vis spectra of the dye in different solvents have been determined,and the alignment with the solar spectrum has been discussed to a certain extent.The energy level diagrams and electron density of the primary molecular orbitals are shown,and the major issues that have an impact on our new interface’s performance are examined.It is concluded that the proposed Solvation Model(SM)can improve the performance of Dye-Sensitized Solar Cells.

关 键 词：Mc-540-based dye DFT method electron injection n-DSSCs 

分 类 号：O62[理学—有机化学]