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Organic solar cells are a promising avenue for renewable energy, and our study introduces a comprehensive model to investigate exciton dissociation processes at the donor-acceptor interface. Examining quantum efficiency and emitted phonons…
Apparent recombination orders exceeding the value of two expected for bimolecular recombination have been reported for organic solar cells in various publications. Two prominent explanations are bimolecular losses with a carrier…
Suppressing charge recombination is key for organic solar cells to become commercial reality. However, there is still no conclusive picture of how recombination losses are influenced by the complex nanoscale morphology. Here, new insight is…
In organic solar cells, photogenerated singlet excitons form charge transfer (CT) complexes, which subsequently split into free charge carriers. Here, we consider the contributions of excess energy and molecular quadrupole moments to the…
Starting from the structure of the (TTM-TTP)I_3 molecular-based material, we examine the characteristics of frontier molecular orbitals using ab initio (CASSCF/CASPT2) configurations interaction calculations. It is shown that the…
Organic semiconductors are a promising class of materials for numerous electronic and optoelectronic applications, including solar cells. However, these materials tend to be extremely sensitive to the local environment and surrounding…
In perovskite solar cells, photovoltaic action is created by charge transport layers (CTLs) either side of the light-absorbing metal halide perovskite semiconductor. Hence, the rates for desirable charge extraction and unwanted interfacial…
A one-dimensional many-body model is established to mimic the charge distribution and dynamics in nonfullerene organic solar cells. Two essential issues are taken into account in the model: The alternating donor and acceptor structure and…
State of the art organic solar cells exhibit power conversion efficiencies of 18 % and above. These devices benefit from the suppression of free charge recombination with regard to the Langevin-limit of charge encounter in a homogeneous…
Theoretical studies on charge ordering phenomena in quarter-filled molecular (organic) conductors are reviewed. Extended Hubbard models including not only the on-site but also the inter-site Coulomb repulsion are constructed in a…
Bulk heterojunction (BHJ) organic solar cells have made remarkable inroads towards 20% efficiency, yet nonradiative recombination losses ({\Delta}Vnr) remain high compared to silicon and perovskite photovoltaics. Interfaces buried within…
Metal-organic interfaces determine critical processes in organic electronic devices. The frontier molecular orbitals (highest occupied and lowest unoccupied molecular orbital, HOMO and LUMO) are crucial in determining charge-injection and…
We report a ground state with strongly coupled magnetic and charge density wave orders mediated via orbital ordering in the layered compound \tbt. In addition to the commensurate antiferromagnetic (AFM) and charge density wave (CDW) orders,…
Charge ordering in the low-temperature triclinic structure of titanium oxide (Ti4O7) is investigated using the local density approximation (LDA)+U method. Although the total 3d charge separation is rather small, an orbital order parameter…
Organic solar cells (OSCs) based on non-fullerene acceptors can show high charge generation yields despite near-zero donor-acceptor energy offsets to drive charge separation and overcome the mutual Coulomb attraction between electron and…
Organic Photovoltaic devices (OPVs) are becoming adequately cost and energy efficient to be considered a good investment and it is, therefore, especially important to have a concrete understanding of their operation. We compute energies of…
We studied the recombination dynamics of charge carriers in organic bulk heterojunction solar cells made of the blend system poly(2,5-bis(3-dodecyl thiophen-2-yl) thieno[2,3-b]thiophene) (pBTCT-C12):[6,6]-phenyl-C61-butyric acid methyl…
The charge carrier mobility is a key parameter for the organic bulk heterojunction solar cell efficiency. It was recently shown that the interplay charge carrier transport and recombination, both depending on electron and hole mobilities,…
The charge carrier dynamics of organic solar cells are strongly influenced by trapping and allow to draw conclusions on the loss mechanisms limiting the photovoltaic performance. In this study we derive the recombination order \Delta\ of…
Charge separation properties, that is the ability of a chromophore, or a chromophore/semiconductor interface, to separate charges upon light absorption, are crucial characteristics for an efficient photovoltaic device. Starting from this…