相关论文: Energy-level alignment at organic/inorganic interf…
The quasiparticle band structures of four polytypes 3C, 6H, 4H, and 2H of GaP, GaAs, GaSb, InP, InAs, and InSb are computed with high accuracy including spin-orbit interaction applying a recently developed approximate calculation scheme,…
Electron-phonon interactions in solids are crucial for understanding many interesting phenomena, such as conventional superconductivity, temperature-dependent band-gap renormalization, and polarons. For harmonic materials, the linear…
The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal-organic frameworks this quantity is hitherto unknown. We present a general…
We present a fully ab initio approach based on many-body perturbation theory in the GW approximation, to compute the quasiparticle levels of large interface systems without significant covalent interactions between the different components…
The electronic structure, chemical bonding and interface component in ZrN-AlN nanocomposites formed by phase separation during thin film deposition of metastable Zr1-xAlxN (x=0.0, 0.12, 0.26, 0.40) is investigated by resonant inelastic…
Many-body perturbation theory within the G$_0$W$_0$ approximation is used to determine molecular orbital level alignment at a liquid water/Pt(111) interface generated through $ab~ initio$ molecular dynamics. Molecular orbital energy levels…
Amorphous insulating oxides play a significant role in the contemporary electronic industry. Understanding the band alignment of heterogeneous interfaces containing amorphous structures helps to better control the carrier transport property…
The rapid progress of electron spin resonance scanning tunneling microscopy experiments has enabled the manipulation of individual adsorbate spin states physisorbed on ultrathin oxide layers supported on metal substrates. Electron resonance…
The atomic and electronic structures of the (001)-Si/(001)-gamma-Al2O3 heterointerface are investigated by first principles total energy calculations combined with a newly developed "modified basin-hopping" method. It is found that all…
For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Since the latter scheme partially relieves the band gap problem, our study…
Many-body perturbation theory at the $G_0W_0$ level is employed to study the electronic properties of poly(\emph{para}-phenylene) (PPP) on graphene. Analysis of the charge density and the electrostatic potential shows that the…
The electronic and magnetic properties of the interfaces between the half-metallic Heusler alloys NiMnSb, NiMnSi and MgO have been investigated using first-principles density-functional calculations with projector augmented wave potentials…
The role of data in modern materials science becomes more valuable and accurate when effects such as electron-phonon coupling and anharmonicity are included, providing a more realistic representation of finite-temperature material behavior.…
The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin film devices, coatings, and catalyst surfaces and plays an…
An electronic band with quasi-one dimensional dispersion is found at the interface between a monolayer of a charge-transfer complex (TTF-TCNQ) and a Au(111) surface. Combined local spectroscopy and numerical calculations show that the band…
The mechanism determining the band alignment of the amorphous/crystalline Si heterostructures is addressed with direct atomistic simulations of the interface performed using a hierarchical combination of various computational schemes…
In the search for new renewable energy to replace fossil fuels, Hydrogen is one of the most promising candidates for clean energy production. But cheap Hydrogen separation and storage is still a big challenge. Photoelectrochemical devices…
The electronic structure evolutions of few-layer black phosphorus (BP) under pressure shows a wealth of phenomena, such as the nonmonotonic change of direct gap at the {\Gamma} point, the layer-number dependence, and the distinct responses…
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…
The effective barrier height between an electrode and a ferroelectric (FE) depends on both macroscopic electrical properties and microscopic chemical and electronic structure. The behavior of a prototypical electrode/FE/electrode structure,…