相关论文: Energy-level alignment at organic/inorganic interf…
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…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
Hybrid inorganic-organic semiconductor interfaces are of interest for new photovoltaic devices operating above the Shockley-Queisser limit. Predicting energy band alignment at the interfaces is crucial for their design, but represents a…
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…
A first-principles approach is demonstrated to calculate the relationship between aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based…
The electronic properties of hybrid organic-inorganic semiconductor interfaces depend strongly on the alignment of the electronic carrier levels in the organic/inorganic components. In the present work, we address this energy level…
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…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
Photocatalytic and photovoltaic activity depends on the optimal alignment of electronic levels at the molecule/semiconductor interface. Establishing level alignment experimentally is complicated by the uncertain chemical identity of the…
Understanding energy level alignment at organic interfaces is crucial for optimizing the performance of organic devices. Interface dipole and band bending significantly influence carrier recombination and generation mechanisms. A method of…
Band alignment, namely the prediction of band-edge positions of semiconductors and insulators in aqueous solutions, is an important problem in physics and chemistry. Such a prediction is especially challenging for structurally and…
Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well…
Hybridized molecule/metal interfaces are ubiquitous in molecular and organic devices. The energy level alignment (ELA) of frontier molecular levels relative to the metal Fermi level (EF) is critical to the conductance and functionality of…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
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…
The synthesis of transition metal heterostructures is currently one of the most vivid fields in the design of novel functional materials. In this paper we propose a simple scheme to predict \emph{band alignment }and \emph{charge transfer}…
Hybrid systems consisting of organic molecules at inorganic semiconductor surfaces are gaining increasing importance as thin film devices for optoelectronics. The efficiency of such devices strongly depends on the collective behavior of the…
Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. We perform $G_0W_0$ calculations to determine the…
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 band alignment of semiconductor-metal interfaces plays a vital role in modern electronics, but remains difficult to predict theoretically and measure experimentally. For interfaces with strong band bending a main difficulty originates…