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Using the Haken-Strobl-Reineker Model to Determine the Temperature Dependence of the Diffusion Coefficient.
J Chem Theory Comput
August 2024
Department of Chemistry, Physical and Theoretical Chemistry Laboratory, University of Oxford, Oxford OX1 3QZ, U.K.
Stochastic quantum Liouville equations (SQLE) are widely used to model energy and charge dynamics in molecular systems. The Haken-Strobl-Reineker (HSR) SQLE is a particular paradigm in which the dynamical noise that destroys quantum coherences arises from a white noise (i.e.
View Article and Find Full Text PDFElectronic Couplings versus Thermal Fluctuations in the Internal Conversion of Perylene Diimides: The Battle to Localize the Exciton.
J Chem Theory Comput
July 2024
Departamento de Ciencia y Tecnologia, Universidad Nacional de Quilmes/CONICET, B1876BXD Bernal, Argentina.
Energy transfer processes among units of light-harvesting homo-oligomers impact the efficiency of these materials as components in organic optoelectronic devices such as solar cells. Perylene diimide (PDI), a prototypical dye, features exceptional light absorption and highly tunable optical and electronic properties. These properties can be modulated by varying the number of PDI units and linkers between them.
View Article and Find Full Text PDFThe effect of the intramolecular disorder on hot exciton dynamics in polymer solar cells.
Phys Chem Chem Phys
July 2023
College of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050024, Hebei, P. R. China.
In polymer solar cells (PSCs), the contribution of hot excitons to charge generation is strongly limited by their relatively low yield and ultrafast internal conversion (IC) process. In recent years, different strategies have been proposed to modulate the hot exciton dynamics, but a direct correlation between the microscopic properties of the polymer and hot exciton dynamics is still not completely clear. Here, we theoretically investigate the effect of intramolecular disorder, including the diagonal disorder (DD) and off-diagonal disorder (ODD), on the hot exciton dynamics based on the tight-binding model calculations.
View Article and Find Full Text PDFCritical state generators from perturbed flatbands.
Chaos
July 2023
Center for Theoretical Physics of Complex Systems, Institute for Basic Science (IBS), Daejeon 34126, Republic of Korea.
One-dimensional all-bands-flat lattices are networks with all bands being flat and highly degenerate. They can always be diagonalized by a finite sequence of local unitary transformations parameterized by a set of angles θi. In a previous work, we demonstrated that quasiperiodic perturbations of a specific one-dimensional all-bands-flat lattice give rise to a critical-to-insulator transition and fractality edges separating critical from localized states.
View Article and Find Full Text PDFAnderson localization is ubiquitous in wavy systems with strong static and uncorrelated disorder. The delicate destructive interference underlying Anderson localization is usually washed out in the presence of temporal fluctuations or aperiodic drives in the Hamiltonian, leading to delocalization and restoring transport. However, in one-dimensional lattices with off diagonal disorder, Anderson localization can persist for arbitrary time-dependent drivings that do not break a hidden conservation law originating from the chiral symmetry, leading to the dubbed "localization without eigenstates.
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