Achieving 17.7% Efficiency of Ternary Organic Solar Cells by Incorporating a High Lowest Unoccupied Molecular Orbital Level and Miscible Third Component

Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness.

It is known that the exact density functional must give ground-state energies that are piecewise linear as a function of electron number. In this work we prove that this is also true for the lowest-energy excited states of different spin or spatial symmetry. This has three important consequences for chemical applications: the ground state of a molecule must correspond to the state with the maxi...

Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory.

The conventional analysis of Perdew and Levy, and Sham and Schlüter shows that the functional derivative discontinuity of the exchange-correlation density functional plays a critical role in the correct prediction of bandgaps, or the chemical hardness. In a recent work by the present authors, explicit expressions for bandgap prediction with all common types of exchange-correlation functionals h...

Indacenodithienothiophene-Based Ternary Organic Solar Cells

1 Institute of Materials for Electronics and Energy Technology (I-MEET), Friedrich-Alexander-University Erlangen-Nuremberg, Erlangen, Germany, 2 Macromolecular Chemistry Group (buwmakro), Institute for Polymer Technology, BergischeUniversität Wuppertal, Wuppertal, Germany, 3 Istituto per lo Studio dei Materiali Nanostrutturati (ISMN), Consiglio Nazionale delle Ricerche (CNR), Bologna, Italy, 4 ...

Towards High-Efficiency Organic Solar Cells: Polymers and Devices Development

Molecular Level Factors Affecting the Efficiency of Organic Chromophores for p-Type Dye Sensitized Solar Cells

A series of monoand di-branched donor-π-acceptor charge-separated dyes incorporating triphenylamine as a donor and either Dalton’s or benzothiadiazole group as strong acceptors was synthesized and its fundamental properties relevant to the sensitization of nanocrystalline NiO investigated. The dyes exhibited an intense visible absorption band with a strong charge transfer character favorable to...