Related papers: Charge redistribution at metal-ZrO2 interfaces: A …

The interlayer quasi-chemical-bonding (QCB) interactions of two-dimensional (2D) layered materials promote the research field of interlayer-engineering and cause interlayer charge density redistributions (ICDRs). The ICDRs have been…

The last few decades has seen the rapid growth of interest in the bulk perovskite-type transition metal oxides SrVO$_3$ and SrTiO$_3$. The electronic configuration of these perovskites differs by one electron associated to the transition…

Modeling hydrogen diffusion and its absorption in traps is a fundamental first step towards the understanding and prediction of hydrogen embrittlement. In this study, a multiscale approach which includes DFT simulations, OkMC, and…

A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…

Many strongly correlated transition metal oxides exhibit a metal-insulator transition (MIT), the manipulation of which is essential for their application as active device elements. However, such manipulation is hindered by lack of…

Excellent gate electrostatics in field effect transistors (FETs) based on two-dimensional transition metal dichalcogenide (2D TMD) channels can dramatically decrease static power dissipation. Energy efficient FETs operate in enhancement…

Many transition metal oxides (TMOs) are Mott insulators due to strong Coulomb repulsion between electrons, and exhibit metal-insulator transitions (MITs) whose mechanisms are not always fully understood. Unlike most TMOs, minute doping in…

We present a comprehensive first-principles study of the electronic charge redistribution in atomically sharp LaAlO$_3$/SrTiO$_3$(001) heterointerfaces of both n- and p-types allowing for non-stoichiometric composition. Using two different…

(Abridged) The knowledge of the number and of the physical nature of low-metallicity massive galaxies is crucial for the determination and interpretation of the mass-metallicity relation (MZR). Using VLT-ISAAC near-infrared (NIR)…

Transition metal dichalcogenides (TMDs) are layered semiconducting van der Waal crystals and promising materials for a wide range of electronic and optoelectronic devices. Realizing practical electrical and optoelectronic device…

Metal-semiconductor interface is a bottleneck for efficient transport of charge carriers through Transition Metal Dichalcogenide (TMD) based field-effect transistors (FETs). Injection of charge carriers across such interfaces is mostly…

Near-field radiative heat transfer (NFRHT) in nanoparticle networks is complicated due to the multiple scattering of thermally excited electromagnetic wave (namely, many-body interaction, MBI). The MBI regime is analyzed using the many-body…

Interface of transition metal dichalcogenide (TMDC) and high-k dielectric transition metal oxides (TMO) had triggerred umpteen discourses due to the indubitable impact of TMO in reducing the contact resistances and restraining the…

Although strong modulation of interfacial electron concentrations by the relative acidity of surface additives has been suggested, direct observation of corresponding changes in surface conductivity, crucial for understanding the role of…

The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…

We investigate the proximity-induced exchange coupling in transition-metal dichalcogenides (TMDCs), originating from spin injector geometries composed of hexagonal boron-nitride (hBN) and ferromagnetic (FM) cobalt (Co) or nickel (Ni), from…

NiS$_2$ has been widely regarded as a model system to study the bandwidth-controlled Mott transition, as enabled by isovalent Se chemical substitution on the S sites. Motivated by advances in electrolyte gating, we theoretically investigate…

Thin molecular films under model conditions are often exploited as benchmarks and case studies to investigate the electronic and structural changes occurring on the surface of metallic electrodes. Here we show that the modification of a…

The exceptional electronic properties of monoatomic thin graphene sheets triggered numerous original transport concepts, pushing quantum physics into the realm of device technology for electronics, optoelectronics and thermoelectrics. At…

Perovskite structured transition metal oxides are important technological materials for catalysis and solid oxide fuel cell applications. Their functionality often depends on oxygen diffusivity and mobility through complex oxide…