DFT and TD-DFT studies of new triphenylamine-based (D–A–D) donor materials for high-efficiency organic solar cells
نویسندگان
چکیده
The DFT approach of Becke's three-parameter compound (B3LYP) was employed in all studies triphenylamine (TPA) molecules as a donor (D) for solar cell applications this work.
منابع مشابه
DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells
BACKGROUND Novel six organic donor-π-acceptor molecules (D-π-A) used for Bulk Heterojunction organic solar cells (BHJ), based on thienopyrazine were studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches, to shed light on how the π-conjugation order influence the performance of the solar cells. The electron acceptor group was 2-cyanoacrylic for all compounds, wher...
متن کاملExtensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules.
Extensive Time-Dependent Density Functional Theory (TD-DFT) calculations have been carried out in order to obtain a statistically meaningful analysis of the merits of a large number of functionals. To reach this goal, a very extended set of molecules (∼500 compounds, >700 excited states) covering a broad range of (bio)organic molecules and dyes have been investigated. Likewise, 29 functionals i...
متن کاملOptical Absorption Spectra and Electronic Properties of Symmetric and Asymmetric Squaraine Dyes for Use in DSSC Solar Cells: DFT and TD-DFT Studies.
The electronic absorption spectra, ground-state geometries and electronic structures of symmetric and asymmetric squaraine dyes (SQD1-SQD4) were investigated using density functional theory (DFT) and time-dependent (TD-DFT) density functional theory at the B3LYP/6-311++G** level. The calculated ground-state geometries reveal pronounced conjugation in these dyes. Long-range corrected time depend...
متن کاملDFT and TD-DFT studies on copper(II) complexes with tripodal tetramine ligands
Copper(II) complexes, containing aliphatic tripodal tetramine ligand, [Cu(trpn)(NH3)] 2+ (1), [Cu(tren)(NH3)] 2+ (2), [Cu(332)(NH3)] 2+ (3) and [Cu(322)(NH3)] 2+ (4) are optimized at B3LYP/ LANL2DZ and B3LYP/GEN levels of theory in gas phase (where (trpn), (tren), (332) and (322) are N(CH2CH2CH2NH2)3, N(CH2CH2NH2)3, N[(CH2CH2CH2NH2)2(CH2CH2NH2)] and N[(CH2CH2CH2NH2)(CH2CH2NH2)2], respectively)....
متن کاملDFT and TDDFT investigations of new thienopyrazine-based dyes for solar cells: Effects of electron donor groups
Novel five organic donor-π-acceptor molecules (D-π-A) used for dye sensitized solar cells (DSSCs) and for organic solar cells (OSC), based on thienopyrazine and thiophene were studied by density functional theory (DFT) and timedependent DFT (TD-DFT) approaches to shed light on how the π-conjugation order influence the performance of the solar cells. The electron acceptor (anchoring) group was 2...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Materials advances
سال: 2022
ISSN: ['2633-5409']
DOI: https://doi.org/10.1039/d2ma00048b