相关论文: Energy-level alignment at organic/inorganic interf…

Highly ordered epitaxial interfaces between organic semiconductors are considered as a promising avenue for enhancing the performance of organic electronic devices including solar cells, light emitting diodes, and transistors, thanks to…

We introduce the idea that the electronic band structure of a charge density wave system may mimic the electronic structure of graphene. In that case a class of materials quite different from graphene might be opened up to exploit…

Hybrid functionals and empirical correction schemes are compared to conventional semi-local density functional theory (DFT) calculations in order to assess the predictive power of these methods concerning the formation energy and the charge…

We use ab initio density functional theory to study the equilibrium geometry and electronic structure of few-layer grey arsenic. In contrast to the bulk structure that is semimetallic, few-layer grey As displays a significant band gap that…

Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…

The band offsets and the chemical bonding at the interfaces between (-201) $\beta$-Ga$_2$O$_3$ and Al$_2$O$_3$ polymorphs are studied through hybrid functional calculations. For alumina, we consider four representative phases, i.e.,…

First principles calculations based on density functional theory are performed to investigate the structural, electronic and magnetic properties of wurtzite ZnO/NiO (0001) interface. By using DFT+U method we discover that the half-metallic…

Band offsets at semiconductor-oxide interfaces are determined through a scheme based on hybrid density functionals, which incorporate a fraction $\alpha$ of Hartree-Fock exchange. For each bulk component, the fraction $\alpha$ is tuned to…

The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…

In this work, we present an investigation of the Ag-PPP (polyparaphenylene) interface using ballistic electron emission microscopy. Our work is the first successful application of the BEEM technique to metal-organic interfaces. We observe…

In this work, we report our results on the geometric and electronic properties of hybrid graphite-like structure made up of silicene and boron nitride (BN) layers. We predict from our calculations that this hybrid bulk system, with…

Cross-sectional scanning tunnelling microscopy and spectroscopy (XSTM/S) were used to map out the band alignment across the complex oxide interface of La$_{2/3}$Ca$_{1/3}$MnO$_{3}$/Nb-doped SrTiO$_{3}$. By a controlled cross-sectional…

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…

Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard theories of electron-phonon interactions fail to describe the…

The electronic structure including energy bands, band weights, and local density of states (LDOS) of interfaces between hexagonal (AB) and rhombohedral (ABC) graphite has been has been calculated. The full-potential local-orbital code…

In this paper, a new heterostructure based on the hybridization of graphene-LiF layers with a nonlinear material is introduced and studied. The numerical results are depicted and discussed in detail. A high value of FOM (FOM=24.5) at the…

SiAlON is a prominent example of systems suitable as hosts for creating materials for light-emitting diodes (LEDs). In this work, the electronic structure of a series of semiordered and disordered SiAlON systems is investigated by means of…

We present a semi-analytical model of the resonance phenomena occurring in a hybrid system made of a 1D array of periodic subwavelength slits deposited on an insulator/graphene layer. We show that the spectral response of this hybrid system…

In the past decade, photoemission orbital tomography (POT) has evolved into a powerful tool to investigate the electronic structure of organic molecules adsorbed on (metallic) surfaces. By measuring the angular distribution of…

State-of-the-art approaches to calculate the electron-phonon and the phonon-electron self-energy are based on a mean-field approximation for the interacting electronic system. This approach introduces an overscreening error which results in…