相关论文: Band alignment and charge transfer in complex oxid…
The electric field control of functional properties is a crucial goal in oxide-based electronics. Non-volatile switching between different resistivity or magnetic states in an oxide channel can be achieved through charge accumulation or…
Network alignment task, which aims to identify corresponding nodes in different networks, is of great significance for many subsequent applications. Without the need for labeled anchor links, unsupervised alignment methods have been…
We demonstrate that the charge distributions in Hubbard-model representations of transition metal oxide heterojucntions can be described by a Thomas-Fermi theory in which the energy is approximated as the sum of the electrostatic energy and…
This paper presents a symmetric unified transport (UT) compact model for metal-oxide-semiconductor field-effect transistors (MOSFETs) that bridges drift-diffusion (DD) and ballistic transport (BT) regimes. The proposed model self…
Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) functional for a wide range of semiconductors, tackling the…
Recent theoretical work has provided evidence that hybrid functionals, which include a fraction of exact (Hartree Fock) exchange in the density functional theory (DFT) exchange and correlation terms, significantly improve the description of…
At any metal-carbon nanotube interface there is charge transfer and the induced interfacial field determines the position of the carbon nanotube band structure relative to the metal Fermi-level. In the case of a single-wall carbon nanotube…
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…
Organic semiconductors offer an unprecedented flexibility to control the electronic state of interfacial electronic systems. Here we present a first step in realizing organic charge transfer interfaces that combine both a large electrical…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
Motivated by recent theoretical and experimental studies on the role of flatbands in the thermoelectric properties of Ni$_3$In$_{1-x}$Sn$_x$ compounds, we investigate electron transport in two minimal one-dimensional flatband models, the…
Charge carrier concentrations in acceptor-doped proton-conducting perovskites are to a large extent determined by the hydration and oxidation of oxygen vacancies, which introduce protons and holes, respectively. First-principles modeling of…
The static topological fractional charge (TFC) in condensed matter systems is related to the band topology and thus has potential applications in topological quantum computation. However, the experimental measurement of these TFCs in…
We describe a semi-empirical atomic basis Extended H\"uckel Theoretical (EHT) technique that can be used to calculate bulk bandstructure, surface density of states, electronic transmission and interfacial chemistry of various materials…
Tailoring charge transport in solids on demand is the overarching goal of condensed-matter research as it is crucial for electronic applications. Yet, often the proper tuning knob is missing and extrinsic factors such as impurities and…
A consistent and widely accepted physical basis for interpretation of charge transport in amorphous oxide semiconductor (AOS) field-effect transistors (FETs), and more generally device physics, has been hampered by uncertainties in…
Here we study the electronic properties of cuprate/manganite interfaces. By means of atomic resolution electron microscopy and spectroscopy, we produce a subnanometer scale map of the transition metal oxidation state profile across the…
Half-Heuslers, an emerging thermoelectric material group, has complex bandstructures with multiple bands that can be aligned through band engineering approaches, giving us an opportunity to improve their power factor. In this work, going…
Interfacial charge transfer (ICT) provides a powerful route to engineer electronic phases in correlated oxide heterostructures, yet predictive design principles remain elusive. Here, we systematically investigate superlattices composed of…
In this study, we analyze the recently proposed charge transfer fluctuations within a finite pseudo-rapidity space. As the charge transfer fluctuation is a measure of the local charge correlation length, it is capable of detecting…