相关论文: Localization-dependent charge separation efficienc…
Organic semiconductors are attractive building blocks for electronic devices due to their low cost and flexibility. Furthermore, heterostructures with type-II band alignments can efficiently separate photogenerated charges via a charge…
We consider the reduced dynamics of a molecular chain weakly coupled to a phonon bath. With a small and constant inhomogeneity in the coupling, the excitation relaxation rates are obtained in closed form. They are dominated by transitions…
There is longstanding fundamental interest in 6-fold coordinated $d^6$ ($t_{2g}^6$) transition metal complexes such as [Ru(bpy)$_3$]$^{2+}$ and Ir(ppy)$_3$, particularly their phosphorescence. This interest has increased with the growing…
We analyzed theoretically localized charge relaxation in a double quantum dot (QD) system coupled with continuous spectrum states in the presence of localized electrons Coulomb interaction in a single QD. We have found that for a wide range…
Electron-hole pairs in organic photovoltaics dissociate efficiently despite their Coulomb-binding energy exceeding thermal energy at room temperature. The electronic states involved in charge separation couple to structured vibrational…
We analyze a 1-d ring structure composed of many two-level systems, in the limit where only one excitation is present. The two-level systems are coupled to a common environment, where the excitation can be lost, which induces super and…
We extend the localized operator partitioning method (LOPM) [J. Nagesh, A.F. Izmaylov, and P. Brumer, J. Chem. Phys. 142, 084114 (2015)] to the time-dependent density functional theory (TD-DFT) framework to partition molecular electronic…
The performance of an organic-semiconductor device is critically determined by the geometric alignment, orientation, and ordering of the organic molecules. While an organic multilayer eventually adopts the crystal structure of the organic…
We optically probe the spectrum of ground and excited state transitions of an individual, electrically tunable self-assembled quantum dot molecule. Photocurrent absorption measurements show that the spatially direct neutral exciton…
Hybrid structures formed between organic molecules and inorganic quantum dots can accomplish unique photophysical transformations by taking advantage of their disparate properties. The electronic coupling between these materials is…
Conjugated polymers are experiencing a surge of renewed interest due to their promising applications in various organic electronic devices. These include organic light-emitting diodes (OLEDs), field-effect transistors (FETs), and organic…
The dissociation of excited electron-hole pairs is a microscopic process that is fundamental to the performance of photovoltaic systems. For this process to be successful, the oppositely charged electron and hole must overcome an…
The interaction between excited states of a closed-shell chromophore and a nearby free radical species gives rise to spin-coupled doublet states, namely singdoublet and tripdoublet, as well as a quartet state. This coupling facilitates…
By combining all-electron density-functional theory with many-body perturbation theory, we investigate a prototypical inorganic/organic hybrid system, composed of pyridine molecules that are chemisorbed on the non-polar…
A bacterial photosynthetic light harvesting complex PLHC absorbs a photon and transfers this energy almost perfectly at room temperature RT to a Reaction Center RC, where charge separation occurs. While there are a number of possible light…
The internal quantum efficiency (IQE) of an organic photovoltaic device (OPV) is proportional to the number of free charge carriers generated and their conductivity, per absorbed photon. However, both the IQE and the quantities that…
Charge separation in light-harvesting complexes occurs in a pair of tightly coupled chlorophylls at the heart of photosynthetic reaction centers of both plants and bacteria. Recently it has been shown that quantum coherence can, in…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
We present a method for finding individual excited states' energy stationary points in complete active space self-consistent field theory that is compatible with standard optimization methods and highly effective at overcoming difficulties…
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…