Search results for "LUMO"
showing 10 items of 164 documents
BODIPY–diketopyrrolopyrrole–porphyrin conjugate small molecules for use in bulk heterojunction solar cells
2018
Two small molecules denoted as BD-pPor and BD-tPor composed of a central BODIPY core surrounded with two DPP and two porphyrin units have been designed and synthesized. In BD-pPor and BD-tPor, porphyrins are linked to the central BODIPY by phenyl and thiophene bridges, respectively. The optical and electrochemical properties were systematically investigated in order to employ them as donors along with PC71BM as an acceptor for solution processed bulk heterojunction organic solar cells. After the optimization of the active layer, the organic solar cells based on BD-pPor and BD-tPor exhibit overall power conversion efficiencies of 6.67% and 8.98% with an energy loss of 0.63 eV and 0.50 eV. Th…
A bacteriochlorin-diketopyrrolopyrrole triad as a donor for solution-processed bulk heterojunction organic solar cells
2019
We have designed an A–π–D–π–A small-molecule triad consisting of a bacteriochlorin (BC) donor central core linked with two diketopyrrolopyrrole (DPP) acceptors via ethynyl bridges (BC-DPP-1). BC-DPP-1 has a narrow optical bandgap of 1.38 eV with highest occupied molecular orbital and lowest unoccupied molecular orbital energy levels of −4.93 eV and −3.40 eV, respectively, and it was used as an electron donor along with [6,6]-phenyl-C71-butyric acid methyl ester (PC71BM) as an acceptor for solution-processed small-molecule organic solar cells. After optimizing the weight ratio between BC-DPP-1 and PC71BM and pyridine as a solvent additive and subsequent solvent vapor annealing using THF, an …
Nonfullerene Polymer Solar Cells Reaching a 9.29% Efficiency Using a BODIPY-Thiophene Backboned Donor Material
2018
A conjugated polymer donor containing BODIPY-thiophene dyads in the backbone, P(BdP-EHT), combined with a low bandgap nonfullerene acceptor (SMDPP) consisting of carbazole and diketopyrrolopyrrole units linked with a tetracyanobutadiene acceptor π-linker, was used to design bulk heterojunction polymer solar cells. After the optimization of the donor to acceptor weight ratio and solvent vapor annealing of the P(BdP-EHT):SMDPP active layer, the resulting polymer solar cell showed an overall power conversion efficiency of 9.29%, which is significantly higher than that for the polymer solar cell based on PC71BM (7.41%) processed under identical conditions. This improved power conversion efficie…
Polymer solar cell based on ternary active layer consists of medium bandgap polymer and two non-fullerene acceptors
2020
Abstract An efficient PSCs consisting of a ternary active layer containing a medium bandgap conjugated polymer P and two well-known non-fullerene acceptors i.e. ITIC-m and Y6 was fabricated. An overall Power Conversion Efficiency (PCE) of about 15.13% was achieved, with the optimized ternary active layer consisting of 20 wt% of ITIC-m in acceptors i.e. P:ITIC-m:Y6 (1:0.3:1.2). This value is higher than that for the binary counter parts i.e. 12.10% and 13.16% for P:ITIC-m (1:1.5 w:w) and P:Y6 (1:1.5 w:w). The higher short circuit current density of the ternary active layer PSCs is related to the broader absorption spectra as compared to the binary active layer analogs. The open circuit volta…
Spin state, electronic structure and bonding on C-scorpionate [Fe(II)Cl2(tpm)] catalyst: An experimental and computational study
2020
Abstract The Fe(II) spin state in the condensed phase of [Fe(II)Cl2(tpm)] (tpm = [tris(pyrazol-1-yl)methane]; 1) catalyst has been determined through a combined experimental and theoretical investigation of X-Ray Absorption Spectroscopy (XAS) at the FeL2,3-edges and NK-edge. Results indicated that in this phase a mixed singlet/triplet state is plausible. These results have been compared with the already know Fe singlet spin state of the same complex in water solution. A detailed analysis of the electronic structure and bonding mechanism of the catalyst showed that the preference for the low-spin diamagnetic ground state, strongly depends upon the ligands, the bulk solvent and the interactio…
ELECTRODEPOSITION OF NOVEL POLY(NAPHTHALENEDIIMIDE-QUATERTHIOPHENE) THIN FILMS AND APPLICATIONS IN PLASTIC OPTOELECTRONICS DEVICES
2013
A novel symmetric naphthalenediimide-quaterthiophene derivative (NDIT4d) has been polymerized on different substrates including glassy carbon and ITO/PET electrodes by means of electrochemical methods. XPS and UV-VIS spectroscopy as well as cyclic voltammetry have been employed for characterizing the thin film chemical features, the band gap and the HOMO and LUMO levels. DFT computational studies were in close agreement with the experimental observables also showing intriguing geometrical effects on the band gap energy values. The comparison of the energy levels locations of the electrodeposited poly(naphthalenediimide-quaterthiophene) derivative (e-PNDIT4) and P3HT thin films transferred b…
Tuning the hole injection barrier in the intermolecular charge-transfer compoundDTBDT-F4TCNQ at metal interfaces
2014
Molecular monolayers of the charge-transfer salt dithienobenzodithiophene-tetrafluorotetracyanoquinodimethane (DTBDT-F${}_{4}$TCNQ) have been deposited on C(R$15\ifmmode\times\else\texttimes\fi{}3$)/W(110), Co/W(110), and hcp Co(0001) using molecular beam epitaxy in an ultrahigh vacuum. The integrity of the deposited molecules has been confirmed by scanning tunneling microscopy. Scanning tunneling spectroscopy has been used to determine the energetic positions of the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbital of acceptor and donor in the pure and in the mixed phase. The mixed charge transfer phase exhibits a new HOMO close to the Fermi edge depicting a charge tra…
Improving the Long‐Term Stability of Doped Spiro‐Type Hole‐Transporting Materials in Planar Perovskite Solar Cells
2021
The improvement of the long-term stability of perovskite-based solar cells (PSCs) toward commercialization is closely linked to the development of cutting-edge charge-transporting materials. The progress on the design and the synthesis of new hole-transporting materials (HTMs) is synergistically attaining both top efficiencies and promising stability. Herein, the synthesis and characterization of two doped-HTMs based on electron-rich spiranic cores, namely, 9H-quinolinophenoxazine (spiro-POZ) and 9H-quinolinophenothiazine (spiro-PTZ), are presented. The novel HTMs exhibit excellent solubility, optimal highest occupied molecular orbital energy, and excellent thermal stability with glass tran…
The lower rather than higher density charge carrier determines the NH 3 -sensing nature and sensitivity of ambipolar organic semiconductors
2018
International audience; Despite the extensive studies and great application potentials, the sensing nature of ambipolar organic semiconductor gas sensors still remains unclarified, unlike their inorganic counterparts. Herein, different numbers of thiophenoxy groups are introduced into the phthalocyanine periphery of bis(phthalocyaninato) rare earth semiconductors to continuously tune their HOMO and LUMO energies, resulting in the ambipolar M[Pc(SPh)(8)](2) [M = Eu (1), Ho (2)] and p-type M(Pc)[Pc(SPh)(8)] [M = Eu (3), Ho (4)]. An OFET in combination with direct I-V measurements over the devices from the self-assembled nanostructures of 1-4 revealed the original electron and hole densities (…
Spectroscopic and theoretical study of the molecular and electronic structures of a terthiophene-based quinodimethane.
2004
The UV/Vis, infrared absorption, and Raman scattering spectra of 3',4'-dibutyl-5,5"-bis(dicyanomethylene)-5,5"-dihydro-2,2':5',2"-terthiophene have been analyzed with the aid of density functional theory calculations. The compound exhibits a quinoid structure in its ground electronic state and presents an intramolecular charge transfer from the terthiophene moiety to the C(CN)2 groups. The molecular system therefore consists of an electron-deficient terthiophene backbone end-capped with electron-rich C(CN)2 groups. The molecule is characterized by a strong absorption in the red, due to the HOMO-->LUMO pi-pi* electronic transition of the terthiophene backbone that shifts hypsochromically on …