학술논문
Toward High-performance Quinoxaline Based Unfused Non-fullerene Acceptors for Organic Solar Cells
Document Type
Article
Author
Source
(2023): 38-54.
Subject
Language
Korean
ISSN
17388090
Abstract
Unfused non-fullerene acceptors with the advantages of simple synthesis, high yields, and low cost have received a lot ofinterest in recent years. Herein, we designed fi ve structures (UF-M1–UF-M5) with unfused non-fullerene acceptors coupledto electron-defi cient quinoxaline (Qx) as the core unit via electron-donating cyclo-penta-dithiophene (CPDT) as the conjugatedbackbone by modifi cation in UF-Qx-2Cl taken as reference. Among all, mPW1PW91 method predicted λ max closestto the λ max of UF-Qx-2Cl, so we implemented the mPW1PW91 method with a 6-31G(d,p) basis set for the optimization ofdesigned geometries and their molecular electrostatic mapping (MEP). Further parameters like FMOs (frontier molecularorbitals), TDM (transition density matrix analysis), DOS (density of state analysis), electron–hole mobility rate (reorganizationenergies), dipole moment, and chemical quantum descriptive parameters were evaluated for organic photovoltaics. Among all, UF-M4 predicted better absorption in the gaseous and solvent phase (λ max = 726 nm and 789 nm respectively),lower bandgap (E g = 2.03 eV), higher dipole moment (1.99 and 5.33 debye in gaseous and solvent phase respectively), betterquantum chemical descriptive parameters, and higher electron mobility rate (λ e = 0.00766 eV). The results reveal that theacceptor molecule UF-M4 that has been created performs better in studies and better opportunities for organic-photovoltaics. To summarize, the unfused non-fullerene-based acceptor modifi cation technique has shown eff ective in paving the way forthe development of promising photovoltaic materials. All currently projected acceptor contributors (UF-M1–UF-M5) shouldbe targeted to produce future competent organic photovoltaics.
Unfused non-fullerene acceptors with the advantages of simple synthesis, high yields, and low cost have received a lot ofinterest in recent years. Herein, we designed fi ve structures (UF-M1–UF-M5) with unfused non-fullerene acceptors coupledto electron-defi cient quinoxaline (Qx) as the core unit via electron-donating cyclo-penta-dithiophene (CPDT) as the conjugatedbackbone by modifi cation in UF-Qx-2Cl taken as reference. Among all, mPW1PW91 method predicted λ max closestto the λ max of UF-Qx-2Cl, so we implemented the mPW1PW91 method with a 6-31G(d,p) basis set for the optimization ofdesigned geometries and their molecular electrostatic mapping (MEP). Further parameters like FMOs (frontier molecularorbitals), TDM (transition density matrix analysis), DOS (density of state analysis), electron–hole mobility rate (reorganizationenergies), dipole moment, and chemical quantum descriptive parameters were evaluated for organic photovoltaics. Among all, UF-M4 predicted better absorption in the gaseous and solvent phase (λ max = 726 nm and 789 nm respectively),lower bandgap (E g = 2.03 eV), higher dipole moment (1.99 and 5.33 debye in gaseous and solvent phase respectively), betterquantum chemical descriptive parameters, and higher electron mobility rate (λ e = 0.00766 eV). The results reveal that theacceptor molecule UF-M4 that has been created performs better in studies and better opportunities for organic-photovoltaics. To summarize, the unfused non-fullerene-based acceptor modifi cation technique has shown eff ective in paving the way forthe development of promising photovoltaic materials. All currently projected acceptor contributors (UF-M1–UF-M5) shouldbe targeted to produce future competent organic photovoltaics.
Unfused non-fullerene acceptors with the advantages of simple synthesis, high yields, and low cost have received a lot ofinterest in recent years. Herein, we designed fi ve structures (UF-M1–UF-M5) with unfused non-fullerene acceptors coupledto electron-defi cient quinoxaline (Qx) as the core unit via electron-donating cyclo-penta-dithiophene (CPDT) as the conjugatedbackbone by modifi cation in UF-Qx-2Cl taken as reference. Among all, mPW1PW91 method predicted λ max closestto the λ max of UF-Qx-2Cl, so we implemented the mPW1PW91 method with a 6-31G(d,p) basis set for the optimization ofdesigned geometries and their molecular electrostatic mapping (MEP). Further parameters like FMOs (frontier molecularorbitals), TDM (transition density matrix analysis), DOS (density of state analysis), electron–hole mobility rate (reorganizationenergies), dipole moment, and chemical quantum descriptive parameters were evaluated for organic photovoltaics. Among all, UF-M4 predicted better absorption in the gaseous and solvent phase (λ max = 726 nm and 789 nm respectively),lower bandgap (E g = 2.03 eV), higher dipole moment (1.99 and 5.33 debye in gaseous and solvent phase respectively), betterquantum chemical descriptive parameters, and higher electron mobility rate (λ e = 0.00766 eV). The results reveal that theacceptor molecule UF-M4 that has been created performs better in studies and better opportunities for organic-photovoltaics. To summarize, the unfused non-fullerene-based acceptor modifi cation technique has shown eff ective in paving the way forthe development of promising photovoltaic materials. All currently projected acceptor contributors (UF-M1–UF-M5) shouldbe targeted to produce future competent organic photovoltaics.