- 标题
- 摘要
- 关键词
- 实验方案
- 产品
-
Theoretical study of new conjugated compounds with a low bandgap for bulk heterojunction solar cells: DFT and TD-DFT study
摘要： Bulk heterojunction solar cells have attracted scientific and economic interest in recent years, and have just been one of the future photovoltaic technologies to produce energy at low cost. To study the electronic and geometric properties of a novel conjugated polymer called r-PTTDPP50, which is formed from a derivative of diketopyrrolopyrrole (DPP), thiophene conjugated side chain and 2, 5-bis (trimethylstannyl) thiophene, functional density theory (DFT) has been used with several methods such as B3LYP, PBEPBE, B3PW91 and mPW1PW91 and the basis set 6-31G (d, p),to obtain the most appropriate method. The absorption properties have been obtained by the CAM-B3LYP method. Then, the functional tests giving the closest result to the experimental ones will be used to propose other structure candidates for applications in the domain of organic electronics. This research has been used to conduct next syntheses to compounds more helpful as active materials in optoelectronic.
关键词： Bulk heterojunction,DFT,solar cells,diketopyrrolopyrrole (DPP),thiophene
更新于2025-09-23 15:21:01
-
Theoretical Studies of Photophysical Properties of Da????a??Aa????a??D-Type Diketopyrrolopyrrole-Based Molecules for Organic Light-Emitting Diodes and Organic Solar Cells
摘要： A series of D–π–A diketopyrrolopyrrole(DPP)-based small molecules were designed for organic light-emitting diode(OLEDs) and organic solar cell(OSCs) applications. Applying the PBE0/6-31G(d,p) method, the ground state geometry and relevant electronic properties were investigated. The first excited singlet state geometry and the absorption and fluorescent spectra were simulated at the TD-PBE0/6-31G(d,p) level. The calculated results revealed that the photophysical properties were affected through the introduction of different end groups. Furthermore, the electronic transitions corresponding to absorption and emission exhibited an intramolecular charge transfer feature. Our results suggest that the designed molecules acted not only as luminescent for OLEDs, but also as donor materials in OSCs. Moreover, they can also be used as potential electron transfer materials for OLEDs and OSCs.
关键词： photophysical properties,organic solar cells(OSCs),organic light-emitting diodes(OLEDs),diketopyrrolopyrrole(DPP)-based molecules,Charge transporting property
更新于2025-09-19 17:13:59
-
Computational study on optoelectronic and charge transport properties of diketopyrrolopyrrole-based A–D–A–D–A structure molecules for organic solar cells
摘要： Eight novel diketopyrrolopyrrole (DPP)-based A–D–A–D–A structure molecules were designed for organic solar cells (OSCs) applications. In these molecules, the electron-deficient DPP and dicyanovinyl groups were used as the acceptor groups and different planar electron-rich groups were employed as the donor π-bridges. Applying the B3LYP/6–31G (d,p) and TD-B3LYP/6–31G (d,p) methods, the optoelectronic and charge transport properties were investigated. It turned out that the different π-bridges can tune effectively the frontier molecular orbital energy levels, band gap, and absorption spectra. Furthermore, the different π-bridges also affect the charge transport properties of the designed molecules. Our results suggest that the investigated molecules can serve as donor materials. Additionally, some investigated molecules can also be used as hole and/or electron transport materials for OSCs.
关键词： Optoelectronic property,Dicyanovinyl,Reorganization energy,Diketopyrrolopyrrole (DPP),Organic solar cells (OSCs)
更新于2025-09-12 10:27:22