We studied the mobility of charge carriers in a model for disordered organic solids where the energies of the localized states are Gaussianly distributed with short-ranged correlations. We obtained an expression for the mobility as a function of electric field, temperature, energetic variance, and correlation radius. The temperature dependence obtained with short-ranged energetic correlations is different from that obtained with power-law decaying energetic correlations and suggests a possible way to distinguish the two types of correlations from the measured mobility. This work also presents a practical way of computing the mobility, applicable to any transport model based on a linear master equation, directly from the matrix of the hopping rates.
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http://dx.doi.org/10.1063/1.2822162 | DOI Listing |
Chemphyschem
January 2025
University of North Carolina, Research Computing Center, 211 Manning Drive, 27599-3420, Chapel Hill, UNITED STATES OF AMERICA.
Covalent bonding and noncovalent interactions are important chemical concepts and how to identify them has been of current interest in the literature. Within the framework of density functional theory (DFT), we recently proposed a few qualitative descriptors to categorize different types of interactions with Pauli energy and its derivatives. In this work, we expand the scope by including the quantities derived from energetic information, which were recently proposed and thoroughly investigated by us from the framework of information-theoretic approach (ITA) in DFT.
View Article and Find Full Text PDFThe study aimed to verify the physiological and metabolic parameters associated with the time to task failure (TTF) during cycling exercise performed within the severe-intensity domain. Forty-five healthy and physically active males participated in two independent experiments. In experiment 1, after a graded exercise test, participants underwent constant work rate cycling efforts (CWR) at 115% of peak power output to assess neuromuscular function (Potentiated twitch) pre- and post-exercise.
View Article and Find Full Text PDFWearable Technol
November 2024
BruBotics, Vrije Universiteit Brussel, Brussels, 1050, Belgium.
Advancements in wearable robots aim to improve user motion, motor control, and overall experience by minimizing energetic cost (EC). However, EC is challenging to measure and it is typically indirectly estimated through respiratory gas analysis. This study introduces a novel EMG-based objective function that captures individuals' natural energetic expenditure during walking.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Technische Universitát Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. C7, Straße des 17. Juni 135, Berlin D-10623, Germany.
Local hybrid functionals (LHs) use a real-space position-dependent admixture of exact exchange (EXX), governed by a local mixing function (LMF). The systematic construction of LMFs has been hampered over the years by a lack of exact physical constraints on their valence behavior. Here, we exploit a data-driven approach and train a new type of "n-LMF" as a relatively shallow neural network.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
January 2025
City University of Hong Kong, Chemistry, HONG KONG.
Achieving rational control over chemical and energetic properties at the perovskite/electron transport layer (ETL) interface is crucial for realizing highly efficient and stable next-generation inverted perovskite solar cells (PSCs). To address this, we developed multifunctional ferrocene (Fc)-based interlayers engineered to exhibit adjustable passivating and electrochemical characteristics. These interlayers are designed to minimize non-radiative recombination and, to modulate the work function (WF) and uniformity of the perovskite surface, thereby enhancing device performance.
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