相关论文: Vibronic Couplings and Temperature Effects in the …

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.…

Electron dynamics at weakly bound interfaces of organic/inorganic materials are easily influenced by large-amplitude nuclear motion. In this work, we investigate the effects of different approximations to the equilibrium nuclear…

We study the significance and characteristics of interfacial dynamical charge transfer at metal-organic interfaces for the organic semiconductor model system 1,4,5,8-naphthalene-tetracarboxylic dianhydride (NTCDA) on Ag(111) quantitatively.…

The time-development of photoexcitations in molecular aggregates exhibits specific dynamics of electronic states and vibrational wavefunction. We discuss the dynamical formation of entanglement between electronic and vibrational degrees of…

Charge transfer is a fundamental phenomenon in biology and chemistry, and involves the movement of charge through a system driven by nuclear dynamics. Because of the involvement of nuclear motion, it is generally assumed that charge…

We apply an intense infrared laser pulse in order to perturb the electronic and vibrational states in the three-dimensional charge density wave material 1$T$-VSe$_2$. Ultrafast snapshots of the light-induced hot carrier dynamics and…

Non-fullerene acceptor (NFA) materials have posed new paradigms for the design of organic solar cells (OSC), whereby efficient carrier generation is obtained with small driving forces, in order to maximize the open-circuit voltage. In this…

We investigate ultrafast vibronic dynamics triggered by intense femtosecond infrared pulses in small molecules. Our study is based on numerical simulations performed with 2D model molecules, and analyzed in the perspective of the renown…

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 roles of the vibration motions played in the excitation energy transfer process are studied. It is found that a strong coherent transfer in the hybrid system emerges when the detuning between the donor and the acceptor equals the…

We study within the perturbative many-body $GW$ and Bethe-Salpeter approach the low lying singlet charge-transfer excitations in molecular donor-acceptor complexes associating benzene, naphtalene and anthracene derivatives with the…

We demonstrate that charge separation at donor-acceptor interfaces is a complex process that is controlled by the combined action of Coulomb binding for electron-hole pairs and partial relaxation due to quantized phonons. A joint…

The formation of donor-acceptor complexes (DACs) between the electron donor Dibenzotetrathiafulvalene (DBTTF) and the acceptor Hexaaza\-triphenylene\-hexacarbo\-nitrile (HATCN) results in a new phase with a distinctly different crystal…

Real-time time-dependent density functional theory, in conjunction with the Ehrenfest molecular dynamics scheme, is becoming a popular methodology to investigate ultrafast phenomena on the nanoscale. Thanks to recent developments, it is…

Interfacial ultrafast electron migration processes are simulated in finite cluster models of dye-sensitized solar cells within a single active electron approach. Initially, three different donor-acceptor $\pi$-conjugated dyes supported on…

We investigate how collective behaviors of vibrations such as cooperativity and interference can enhance energy transfer in a nontrivial way, focusing on an example of a donor-bridge-acceptor trimeric chromophore system coupled to two…

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…

Organic/inorganic donor-acceptor interfaces are gaining growing attention in organic photovoltaic applications as each component of the interface offers unique attributes. Here we use hybrid-density functional theory to examine the…

The complex amplitudes of the electronic wavefunctions on different sites are used as Kramers variables for describing Electron Transfer. The strong coupling of the electronic charge to the many nuclei, ions, dipoles, etc, of the…

Discotic liquid crystalline (DLC) charge transfer (CT) complexes combine visible light absorption and rapid charge transfer characteristics within the CT complex, being favorable properties for photovoltaic (PV) applications. We present a…