相关论文: Electron-Vibron Coupling at Metal-Organic Interfac…
Photoinduced phase transitions and charge dynamics in the interacting Dirac-electron system with a charge-ordered ground state are theoretically studied by taking an organic salt $\alpha$-(BEDT-TTF)$_2$I$_3$. By analysing the extended…
We study the hopping mechanism of the vibron excitation transport in the simple 1D model of biological macromolecular chains. We supposed that the vibron interaction with thermal oscillations of the macromolecular structural elements will…
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 general formalism of ultrafast diffractive voltammetry approach as a contact-free tool to investigate the ultrafast surface charge dynamics in nanostructured interfaces. As case studies, the photoinduced surface charging…
Dual fluorescence in 4-(dimethylamino)benzonitrile (DMABN) and its derivatives in polar solvents has been studied extensively for the past several decades. An intramolecular charge transfer (ICT) minimum on the excited state potential…
Discontinuous changes in the electronic structure upon infinitesimal changes to the Hamiltonian are demonstrated. Remarkably, these are revealed in one and two electron molecular systems if the realm of the nuclear charge is extended to be…
Optically-active spin qubits in wide-bandgap semiconductors exist in several charge states, though typically only specific charge states exhibit desirable spin or photonic properties. An understanding of how interconversion between…
Enhancing the electronic and diffusion properties of lithium-ion batteries is crucial for improving the performance of the fast-growing energy storage devices. Recently, fast-charging capability of commercial-like lithium-ion anodes with…
We study the core hole-electron correlation in coherently coupled molecules by energy dispersive near edge X-ray absorption fine-structure spectroscopy. In a transient phase, which exists during the transition between two bulk arrangements,…
Metal/two-dimensional carbon junctions are characterized by using a nanoprobe in an ultrahigh vacuum environment. Significant differences were found in bias voltage (V) dependence of differential conductance (dI/dV) between edge- and…
Quantum interference in nano-electronic devices could lead to reduced-energy computing and efficient thermoelectric energy harvesting. When devices are shrunk down to the molecular level it is still unclear to what extent electron…
Organic semiconductors interfaced with spin-orbit coupled materials offer a rich playground for fundamental studies of controlling spin dynamics in spintronic devices. The adsorbate-surface interactions at such interfaces play a key role in…
We theoretically investigate the optical energy absorption of crystalline silicon subject to dual-color femtosecond laser pulses, using the time-dependent density functional theory (TDDFT). We employ the modified Becke-Johnson (mBJ)…
We investigate charge transport in pentacene-graphene nanojunctions employing density functional theory (DFT) electronic structure calculations and the Landauer transport formalism. The results show that the unique electronic properties of…
Efficiencies of organic solar cells have practically doubled since the development of non-fullerene acceptors (NFAs). However, generic chemical design rules for donor-NFA combinations are still needed. Such rules are proposed by analyzing…
We investigate the construction of approximated exchange-correlation functionals by interpolating locally along the adiabatic connection between the weak- and the strong-coupling regimes, focussing on the effect of using approximate…
Molecular adsorption at the surface of a 2D material poses numerous questions regarding the modification to the band structure and interfacial states, which of course deserve full attention. In line with this, first-principle density…
The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
We investigate on the same footing the time-dependent electronic transport properties and vibrational dynamics of a molecular junction. We show that fluctuations of both the molecular vibron displacement and the electronic current across…