Related papers: Tailoring Charge-Transfer at Metal-Organic Interfa…
Atomically thin materials such as graphene are uniquely responsive to charge transfer from adjacent materials, making them ideal charge transport layers in phototransistor devices. Effective implementation of organic semiconductors as a…
Shockley surface states (SS) have attracted much attention due to their role in various physical phenomena occurring at surfaces. It is also clear from experiments that they can play an important role in electron transport. However,…
High charge mobility in active layers of organic electronic devices is often necessary for their efficient operation. As a result, search for high-mobility materials among the plethora of synthesizable organic semiconductors is of paramount…
Photocatalysis, a promising solution for environmental challenges, relies on the generation and utilization of photogenerated charge carriers within photocatalysts. However, recombination of these carriers often limits efficiency.…
The geometry-dependent energy transfer rate from an electrically pumped inorganic semiconductor quantum well into an organic molecular layer is studied theoretically. We focus on F\"orster-type nonradiative excitation transfer between the…
In organic field effect transistors (FETs), charges move near the surface of an organic semiconductor, at the interface with a dielectric. In the past, the nature of the microscopic motion of charge carriers -that determines the device…
Organic/inorganic hybrid systems offer great potential for novel solar cell design combining the tunability of organic chromophore absorption properties with high charge carrier mobilities of inorganic semiconductors. However, often such…
Interfacial polarization-charge accumulation at the heterointerface-is a well-established tool in semiconductors, but its influence in metals remains unexplored. Here, we demonstrate that interfacial polarization can robustly modulate…
In state-of-the-art silicon devices, mobility of the carrier is enhanced by the lattice strain from the back substrate. Such an extra control of device performance is significant in realizing high performance computing and should be valid…
Adsorption of organic molecules on well-oriented single crystal coinage metal surfaces fundamentally affects the energy distribution curve of ultra-violet photoelectron spectroscopy spectra. New features not present in the spectrum of the…
The nature of magnetic order and transport properties near surfaces is a topic of great current interest. Here we model metal-insulator interfaces with a multi-layer system governed by a tight-binding Hamiltonian in which the interaction is…
Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. Standard density functional theory (DFT) based methods…
The linear-combination of fragment molecular orbitals with three-body correction (FMO3-LCMO) is examined for electron transfer (ET) coupling matrix elements and ET pathway analysis, with application to hole transfer between two triptophanes…
We examine the effect of an FET geometry on the charge ordering phase diagram of transition metal oxides using numerical simulations of a semiclassical model including long-range Coulomb fields, resulting in nanoscale pattern formation. We…
In oxide heterostructures, different materials are integrated into a single artificial crystal, resulting in a breaking of inversion-symmetry across the heterointerfaces. A notable example is the interface between polar and non-polar…
Atomically flat interfaces between ternary oxides have chemically different variants, depending on the terminating lattice planes of both oxides. Electronic properties change with the interface termination which affects, for instance,…
Novel electronic systems forming at oxide interfaces comprise a class of new materials with a wide array of potential applications. A high mobility electron system forms at the LaAlO$_3$/SrTiO$_3$ interface and, strikingly, both…
Energy level alignment at solid-solvent interfaces is an important step in determining the properties of electrochemical systems. The positions of conduction and valence band edges of a semiconductor are affected by its environment. In this…
We present an {\it ab initio} analysis of electron conduction through a $C_{60}$ molecular device. Charge transfer from the device electrodes to the molecular region is found to play a crucial role in aligning the lowest unoccupied…
Freestanding oxide films offer significant potential for integrating exotic quantum functionalities with semiconductor technologies. However, their performance is critically limited by surface roughness and interfacial imperfection caused…