相关论文: Exciton Dissociation and Charge Separation at Dono…
We present an exciton/lattice model of the electronic dynamics of primary photoexcitations in a polymeric semiconductor heterojunction which includes both polymer pi-stacking, energetic disorder, and phonon relaxation. Results from our…
The presence of static off-diagonal disorder promotes coherent exciton transport while diffusive motion can be recovered in the presence of fluctuations in the diagonal and off-diagonal elements of the Hamiltonian. Here we study the…
We present a theory that efficiently describes the quantum dynamics of an electronic excitation that is coupled to a continuous, highly structured phonon environment. Based on a stochastic approach to non-Markovian open quantum systems, we…
In organic photovoltaic systems, a photogenerated molecular exciton in the donor domain dissociates into a hole and an electron at the donor/acceptor heterojunction, and subsequently separate into free charge carriers that can be extracted…
The exciton dynamics in a molecular heterodimer is studied as a function of differences in excitation and reorganization energies, asymmetry in transition dipole moments and excited state lifetimes. The heterodimer is composed of two…
The rate of energy transfer in donor-acceptor systems can be manipulated via the common interaction with the confined electromagnetic modes of a micro-cavity. We analyze the competition between the near-field short range dipole-dipole…
The high flexibility of organic molecules offers great potential for designing the optical properties of light-active materials for the next generation of optoelectronic and photonic applications. However, despite successful implementations…
We investigate the direct-current response of crystalline organic semiconductors in the presence of finite external electric fields by the quantum-classical Ehrenfest dynamics complemented with instantaneous decoherence corrections (IDC).…
Non-Markovian effects in the evolution of open quantum systems have recently attracted widespread interest, particularly in the context of assessing the efficiency of energy and charge transfer in nanoscale biomolecular networks and quantum…
In the present study, two schemes named face discernment and flux correction are proposed to achieve single-phase transportation of free charge in multiphase electrohydrodynamic(EHD) problems. Many EHD phenomena occur between air and…
The quantum states of an electron-hole pair in one-dimensional semiconductors under a static electric field are theoretically analyzed using a two-band model with on-site Coulomb interaction. In the absence of static field, the electron and…
Excitons are widely found in semiconductors. In contrast to inorganic-based semiconductors, where the presence of excitons may need special morphonology, like low-dimensional layer structure, the excitons prevailingly exist in molecular…
We theoretically investigate an exciton-coupled electron transfer (XCET) process that is conversion of an exciton into a charge transfer state. This conversion happens in an exciton transfer (XT) process, and the electron moves away in an…
In organic semiconductors working under ambient circumstance, there are remarkable quantum effects lack of comprehensive understanding, and an exotic composite particle named charge transfer (CT) exciton is normally regarded as the key…
A review of recent developments of the dispersive optical model (DOM) is presented. Starting from the original work of Mahaux and Sartor, several necessary steps are developed and illustrated which increase the scope of the DOM allowing its…
The dissociative adsorption of hydrogen on Pd(100) has been studied by ab initio quantum dynamics and ab initio molecular dynamics calculations. Treating all hydrogen degrees of freedom as dynamical coordinates implies a high dimensionality…
Nanoscale molecular-electronic devices and machines are emerging as promising functional elements, naturally flexible and efficient, for next generation technologies. A deeper understanding of carrier dynamics in molecular junctions is…
We propose a highly efficient mixed quantum-classical molecular dynamics scheme based on a solution of the quantum-classical Liouville equation (QCLE). By casting the equations of motion for the quantum subsystem and classical bath degrees…
Quantum batteries, which use quantum systems to store and deliver energy, are promising for next-generation energy storage. However, optimizing charging strategies and understanding the interplay between dissipation and quantum coherence…
Charge separation is a critical process for achieving high efficiencies in organic photovoltaic cells. The initial tightly bound excitonic electron-hole pair has to dissociate fast enough in order to avoid photocurrent generation and thus…