Track topics on Twitter Track topics that are important to you
Molecular engineering is significantly important for developing electron donor and acceptor materials of active layers in organic photovoltaic (OPV). The OPVs based on halogenated donors frequently produced high power conversion efficien-cies. Here, based upon density functional theory calculations with optimally tuned range separation parameters and solid polarization effects, we studied the effects of donor halogenation on molecular geometries, electronic structures, excita-tion and spectroscopic properties for FnZnPc (n=0,4,8,16) and ClnSubPc (n=0,6) monomers and the complexes with C60, as well as the photo-induced direct charge transfer (CT), exciton dissociation (ED) and charge recombination (CR) processes that were described by rate constants calculated using Marcus theory. The tiny differences of molecular orbital energy gap, excitation and spectroscopic properties of FnZnPc (n=0,4,8,16) and ClnSubPc (n=0,6) monomers suggest halogenation cannot effectively tune electronic and optical gap, but the significant decrease of molecular orbital energies support halo-genation causes remarkable influence on the energy level alignment at heterojunction interfaces. The halogenation also enhances intermolecular binding energies between C60 and donors, and increases the CT excitation energies of donor/C60 complexes, which are favorable for improving open circuit voltage. Furthermore, for FnZnPc/C60 (n=0,4,8,16) and SubPc/C60 (n=0,6) complexes, the CR rates dramatically decrease (several orders) with increasing of halogen atoms (ex-cept for F16ZnPc/C60), meaning suppression of CR processes by halogenation. As to the special case of F16ZnPc/C60, it un-derlines the importance fluorination degree in molecular design of donor materials. This study provides a theoretical understanding the halogenation effects of donors in OPVs, and may be helpful to molecular design for electron donor materials.
This article was published in the following journal.
Name: The journal of physical chemistry. A
The distance dependences of electron-transfer rates ( k) in three homologous series of donor-bridge-acceptor compounds with reaction free energies (Δ G) of ca. -1.2, -1.6, and -2.0 eV for thermal cha...
We report studies of the correlated excited states of coronene and substituted coronene within the Pariser⁻Parr⁻Pople (PPP) correlated π -electron model employing the symmetry-adapted density mat...
A combination of a preexfoliated nanographene (NG) dispersion and fused electron donor-acceptor tetrathiafulvalene-perylenediimide (TTF-PDI) results in a noncovalent functionalization of NG. Such nove...
In this work, the effect of the electronically different ancillary ligands on the overall properties of the RuL moiety (L = 2,6-bis(phenylazo)pyridine) in heteroleptic complexes of general formula [Ru...
Biochar has been demonstrated to be a promising sorbent and its redox activity can be involved in environmentally relevant redox reactions. In this study, the electron transfer for the reduction trans...
This randomized pilot clinical trial studies the effects of electronic cigarettes on the lungs. Studying the effects of electronic cigarettes on the lungs may provide the Food and Drug Adm...
Cigarette smoking is more prevalent (50-70%) in persons living with HIV in the U.S. when compared with the general population and is linked to increased rates of heart disease, lung diseas...
Evaluate appropriate performance of Electronic Repositioning™ (ER) in the clinical routine, cumulative incidence of phrenic nerve stimulation (PNS) & success rates of ER to remove it, v...
This phase II trial studies the side effects of intraoperative electron beam radiotherapy boost and to see how well it works in treating patients with stage I-II breast cancer undergoing s...
This clinical trial studies low- dose total skin electron therapy in treating patients with stage IB-IIIA mycosis fungoides that has not responded to previous treatment (refractory) or has...
Theoretical representations that simulate psychological processes and/or social processes. These include the use of mathematical equations, computers, and other electronic equipment.
The properties and processes of drug, toxin, and poison metabolism, and their interactions and effects on biological systems. Toxicological phenomena also include the adverse effects of physical phenomena such as RADIATION and NOISE.
Covalent attachment of HALOGENS to other compounds.
An enzyme of the oxidoreductase class that catalyzes the formation of 2'-deoxyribonucleotides from the corresponding ribonucleotides using NADPH as the ultimate electron donor. The deoxyribonucleoside diphosphates are used in DNA synthesis. (From Dorland, 27th ed) EC 188.8.131.52.
Any chemical species which acts as an electron-pair donor in a chemical bonding reaction with a LEWIS ACID.