相关论文: Coverage Dependence of the Level Alignment for Met…
Applications like high density information storage, neuromorphic computing, nanophotonics, etc. require ultra-thin electronic devices which can be controlled with applied electric field. Of late, atomically thin two-dimensional (2D)…
The energy level alignment of the two organic materials forming the TTF-TCNQ interface is analyzed by means of a local orbital DFT calculation, including an appropriate correction for the transport energy gaps associated with both…
Charged colloidal monolayers at the interface between water and air (or oil) are used in a large number of chemical, physical and biological applications. Although a considerable experimental and theoretical effort has been devoted in the…
We report on electric-field and temperature dependent transport measurements in exfoliated thin crystals of Bi$_{2}$Se$_{3}$ topological insulator. At low temperatures ($< 50$ K) and when the chemical potential lies inside the bulk gap, the…
The electronic structure of molecules on metal surfaces is largely determined by hybridization and screening by the substrate electrons. As a result, the energy levels are significantly broadened and molecular properties, such as vibrations…
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…
Hydrogen is one of the most promising candidates for clean energy production. Photoelectrochemical devices look promising for the decomposition of the water molecule into 2H$_2$ + O$_2$. Oxynitrides, like the solid solution…
Hy brid composites obtained upon blending conjugated polymers and colloidal inorganic semiconductor nanocrystals are regarded as attractive photo-active materials for optoelectronic applications. Here we demonstrate that tailoring…
The performance of an organic-semiconductor device is critically determined by the geometric alignment, orientation, and ordering of the organic molecules. While an organic multilayer eventually adopts the crystal structure of the organic…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
Understanding and controlling the energy level alignment at interfaces between lead halide perovskites and electron transport layers is crucial for optimizing charge extraction by minimizing recombination losses in high-efficiency…
Band alignment effects of anatase and rutile nanocrystals in TiO$_2$ powders lead to an electron hole separation, increasing the photo catalytic efficiency of these powders. While size effects and types of possible alignments have been…
The new generation of two-dimensional (2D) materials has shown a broad range of applications for optical and electronic devices. Understanding the properties of these materials when integrated with the more traditional three-dimensional…
Investigating quasiparticle excitations of molecules on surfaces through photoemission spectroscopy forms a major part of nanotechnology research. Resolving spectral features at these interfaces requires a comprehensive theory of electron…
Environmental oxidation has a great impact in tuning the physical, chemical and electronic properties of two-dimensional (2D) monolayers which can affect their practical applications in nanoscale engineering devices under ambient…
The alignment of the Fermi level of a metal electrode within the gap of the highest occupied and lowest unoccupied orbital of a molecule is a key quantity in molecular electronics. Depending on the type of molecule and the interface…
Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…
Two dimensional transition metal dichalcogenides exhibit strong excitonic responses, direct bandgaps, and remarkable nonlinear optical properties, making them highly attractive for integrated photonic, optoelectronic, and quantum…
Topological photonics provides a robust and flexible platform for controlling light, enabling functionalities such as backscattering-immune edge transport and slow-light propagation. In this work, we design and characterize photonic…