DFT and TD-DFT Calculations of Orbital Energies and Photovoltaic Properties of Small Molecule Donor and Acceptor Materials Used in Organic Solar Cells

作     者：Daniel Dodzi Yao Setsoafia Kiran Sreedhar Ram Hooman Mehdizadeh-Rad David Ompong Vinuthaa Murthy Jai Singh 

作者机构：College of EngineeringIT and EnvironmentPurple 12Charles Darwin UniversityDarwinNT 0909Australia Energy and Resources InstituteCharles Darwin UniversityDarwinNT 0909Australia 

出 版 物：《Journal of Renewable Materials》 (可再生材料杂志（英文）)

年 卷 期：2022年第10卷第10期

页      面：2553-2567页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 070303[理学-有机化学] 0703[理学-化学] 

主　　题：Acceptor donor DFT excitons HOMO LUMO small molecule electrophilic nucleophilic and reorganization energy 

摘      要：DFT and TD-DFT calculations of HOMO and LUMO energies and photovoltaic properties are carried out on four selected pentathiophene donor and one IDIC-4F acceptor molecules using B3LYP and PBE0 functionals for the ground state energy calculations and CAM-B3LYP functional for the excited state *** discrepancy between the calculated and experimental energies is reduced by correlating them with a linear *** fitted energies of HOMO and LUMO are used to calculate the Voc of an OSC based on these donors and acceptor blend and compared with experimental *** the Scharber model the calculated PCE of the donor-acceptor molecules agree with the *** has been found that fluorine substitution can be used to improve charge transport by reducing the electron and hole reorganization energies of the *** is also found that the introduction of fluorine onto the donor pentathiophene unit of the donor molecule results in a change of polarity of the distributed charges in the molecule due to the high electronegativity of the fluorine *** quantum chemical potential(μ),chemical hardness(η)and electronegativity(χ),and electrostatic potential maps(EPMs)are also calculated to identify different charge distribution regions in all five molecules.