Related papers: Electron-Vibron Coupling at Metal-Organic Interfac…
Dynamical correlations and non-local contributions beyond static mean-field theories are of fundamental importance for describing the electronic structure of correlated metals. Their effects are usually described with many-body approaches…
The cause of electron transfer in contact electrification is one of the most hotly debated physical problems today. In this study, the electron transfer is hypothesized to be partly driven by the surface dipole induced potential during…
Using time-dependent current-density functional theory, we derive analytically the dynamical exchange-correlation correction to the DC conductance of nanoscale junctions. The correction pertains to the conductance calculated in the…
We propose a quantum science platform utilizing the dipole-dipole coupling between donor-acceptor pairs (DAPs) in wide bandgap semiconductors to realize optically controllable, long-range interactions between defects in the solid state. We…
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…
Dynamics of ionic-to-neutral and neutral-to-ionic phase transitions induced by intrachain charge-transfer photoexcitations are studied in a quasi-one-dimensional extended Hubbard model with alternating potentials and an electron-lattice…
We studied the properties of the intramolecular vibrational excitation (vibron) at finite temperature in a system which consists of two parallel macromolecular chains. It was assumed that vibron interacts exclusively with dispersionless…
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…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
New two diemensional structures nanoribbon including phosphorus and germanium atoms are introduced for the nanoelectronic applications. Under various bias voltages, the electronic transport in the systems have been studied within the…
The coupling of atomic vibrations to electronic excitations - traditionally understood to be a source of energy loss in semiconductors - has recently been explored in photosynthetic light harvesting as a means to circumvent dissipation by…
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.…
Many-electron wavepacket dynamics based on time-dependent configuration interaction (TDCI) is a numerically rigorous approach to quantitatively model electron-transfer across molecular junctions. TDCI simulations of cyanobenzene…
Currently, molecular tunnel junctions are recognized as important active elements of various nanodevices. This gives a strong motivation to study physical mechanisms controlling electron transport through molecules. Electron motion through…
Interface dipole determines the electronic energy alignment in donor/acceptor interfaces and plays an important role in organic photovoltaics. Here we present a study combining first principles density functional theory (DFT) with…
Interfacial interactions are crucial in a variety of fields and can greatly affect the electric, magnetic, and chemical properties of materials. Among them, interface orbital hybridization plays a fundamental role in the properties of…
In order to interpret and predict the behavior and properties of fusion plasma, accurate cross sections for electronic processes in collisions between plasma impurities and atomic hydrogen are required. In this work, we investigate the…
In core/shell quantum dots (QDs), the interface between semiconductors of different chemical character largely determines their optoelectronic properties. In III-V/II-VI systems, this boundary involves pronounced chemical and electronic…
Why kinetically stable oil droplets in water spontaneously acquire a negative charge remains one of the most vigorously debated questions in interfacial science. Here, we combine neural-network based deep potential molecular dynamics with a…
Understanding the fundamental mechanisms ruling laser-induced coherent charge transfer in hybrid organic/inorganic interfaces is of paramount importance to exploit these systems in next-generation opto-electronic applications. In a…