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We report the site-specific probing of charge-transfer dynamics in a prototype system for organic photovoltaics (OPV) by picosecond time-resolved X-ray photoelectron spectroscopy. A layered system consisting of approximately two monolayers…
We present a novel {\em ab initio} approach for computing intramolecular charge and energy transfer rates based upon a projection operator scheme that parses out specific internal nuclear motions that accompany the electronic transition.…
The use of eco-friendly materials for the environment has been addressed as a critical issue in the development of systems for renewable energy applications. In this regard, the investigation of organic photovoltaic (OPV) molecules for the…
We investigate the electronic dynamics of a model organic photovoltaic (OPV) system consisting of polyphenylene vinylene (PPV) oligomers and a [6,6]-phenyl C61-butyric acid methylester (PCBM) blend using a mixed molecular mechanics/quantum…
Organic photovoltaic (OPV) materials offer a promising path toward sustainable energy generation, but their development is limited by the difficulty of identifying high performance donor and acceptor pairs with strong power conversion…
Accurate and efficient approaches to predict the optical properties of organic semiconducting compounds could accelerate the search for efficient organic photovoltaic materials. Nevertheless, predicting the optical properties of organic…
Transient photovoltage (TPV) is a technique frequently used to determine charge carrier lifetimes in thin-film solar cells such as organic, dye sensitized and perovskite solar cells. As this lifetime is often incident light intensity…
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…
The energetic landscape at the interface between electron donating and accepting molecular materials favors efficient conversion of intermolecular charge-transfer states (CTS) into free charge carriers in high-performance organic solar…
The formation of bound electron-hole pairs, also called charge-transfer (CT) states, in organic-based photovoltaic devices is one of the dominant loss mechanisms hindering performance. While CT state dynamics following electron transfer…
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 report an ultra long range energy transfer in a layered donor:spacer:acceptor structures, which consist of the typical organic photovoltaic material system of P3HT as the donor and PCBM as the acceptor. By varying the thicknesses of…
Hybrid materials are crucial in photovoltaics where the overall efficiency of the heterostructure is closely related to the level of charge transfer at the interface. Here, using various metal / poly(3-hexylthiophene)(P3HT) heterostructure…
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…
Hybrid interfaces formed by inorganic semiconductors and organic molecules are intriguing materials for opto-electronics. Interfacial charge transfer is primarily responsible for their peculiar electronic structure and optical response.…
F\"{o}rster Resonance Energy Transfer Calculator (FRET$-$Calc) is a program and web server that analyzes molar extinction coefficient of the acceptor, emission spectrum of the donor, and the refractive index spectrum of the donor/acceptor…
Organic Solar Cells (OSCs) are a promising technology for sustainable energy production. However, the identification of molecules with desired OSC properties typically involves laborious experimental research. To accelerate progress in the…
Charge transfer multiplet (CTM) theory is a computationally undemanding and highly mature method for simulating the soft X-ray spectra of first-row transition metal complexes. However, CTM theory has seldom been applied to the simulation of…
All-polymer solar cells gained substantial achievements in recent years, offering numerous unsettled subjects for mechanical researchers. Based on the Su-Schrieffer-Heeger model, we then simulate the ultrafast dynamics of charge-transfer…
Polymer based organic photovoltaic (OPV) technology offers a relatively inexpensive option for solar energy conversion provided its efficiency increases beyond the current level (6-7%) along with significant improvements in operational…