Related papers: Solvent Effects on Triplet Yields in BODIPY-Based …
Triplet excited state generation plays a pivotal role in photosensitizers, however the reliance on transition metals and heavy atoms can limit the utility of these systems. In this study, we demonstrate that an interplay of competing…
A computational study of I-BODIPY (2-ethyl-4,4-difluoro-6,7-diiodo-1,3-dimethyl-4-bora-3a,4a-diaza-s-indacene) was conducted to investigate its photophysical properties as a potential triplet photosensitizer for singlet oxygen generation.…
Molecular systems containing donor-bridge-acceptor sites or molecular antennas constitute promising candidates for organic photovoltaic device implementation. Photo-induced electron transfer in multi-chromophore molecular systems is defined…
In this study, we develop a steady state and time-dependent exciton diffusion model including singlet and triplet excitons coupled with a modified Poisson and drift-diffusion solver to explain the mechanism of hyper triplet-triplet fusion…
The efficiency of an organic light-emitting diode (OLED) depends on the microscopic orientation of transition dipole moments of the molecular emitters. The most effective materials used for light generation have threefold symmetry, which…
We simulate the nonequilibrium steady state \textit{cis-trans} photoisomerization of retinal chromophore in rhodopsin based on a two-state-two-mode model coupled to a thermal environment. By analyzing the systematic trends within an…
We review theories of phosphorescence in cyclometalated complexes. We focus primarily on pseudooctahedrally coordinated $t_{2g}^6$ metals (e.g., [Os(II)(bpy)$_3$]$^{2+}$, Ir(III)(ppy)$_3$ and Ir(III)(ptz)$_3$) as, for reasons that are…
We model energy transfer between two coupled four-level chromophores with arbitrarily spaced energy levels. Our analysis takes into account the crucial---yet often ignored---process of initial excitation by light that is incident on the…
The high energy transfer efficiency of photosynthetic complexes has been a topic of research across many disciplines. Several attempts have been made in order to explain this energy transfer enhancement in terms of quantum mechanical…
The power conversion efficiency of organic solar cells has recently improved beyond 20%. The active layers of these devices comprise of at least two organic semiconductors, forming a type II heterojunction. Hereby, the device performance is…
Triplet excitons have been the focus of considerable attention with regards to the functioning of polymer solar cells, because these species are long-lived and quench subsequently generated singlet excitons in their vicinity. The role of…
Solar cells based on organic compounds are a proven emergent alternative to conventional electrical energy generation. Here, we provide a computational study of power conversion efficiency optimization of BODIPY-derivatives by means of…
We present a generic theory of primary photoexcitations in low band gap donor-acceptor conjugated copolymers. Because of the combined effects of strong electron correlations and broken symmetry, there is considerable mixing between a…
Photochemical upconversion is a promising way to boost the efficiency of solar cells using triplet exciton annihilation. Currently, predicting the performance of photochemical upconversion devices is challenging. We present an open source…
To search for high-efficiency narrow-band donor materials to improve the short-circuit current density ($J_{sc}$) of organic solar cells, a series of small molecules based in Bodipy-Triphenylamine were characterized using density functional…
Phase separation and transitions among different molecular states are ubiquitous in living cells. Such transitions can be governed by local equilibrium thermodynamics or by active processes controlled by biological fuel. It remains largely…
Internal conversion from the photoexcited state to a correlated singlet triplet-pair state is believed to be the precursor of singlet fission in carotenoids. We present numerical simulations of this process using a pi-electron model that…
Triplet down conversion, the process of converting one high-energy photon into three low-energy photons, may soon be experimentally feasible due to advances in optical resonator technology. We use quantum phase-space techniques to analyse…
Recent experiments have shown that transport properties of molecular-scale devices can be reversibly altered by the surrounding solvent. Here, we use a combination of first-principles calculations and experiment to explain this change in…
Molecular triplet states can produce significant phosphorescence and act as a relay state for luminescence, such as in up-conversion processes. While this property makes triplet emitters interesting for organic light-emitting diodes…