Related papers: Induced Work Function Changes at Mg-doped MgO/Ag(0…

The first principles density functional theory (DFT) is applied to study effects of molecular adsorption on optical losses of silver (111) surface. The ground states of the systems including water, methanol, and ethanol molecules adsorbed…

In a recent Letter, Zhao et al. [1] reported the origin of quasi-one-dimensional metal-insulator (MI) transitions in compound semiconductor surfaces. Based on a density-functional theory (DFT) calculation within the generalized gradient…

The atomic structure at the interface between two-dimensional (2D) and three-dimensional (3D) materials influences properties such as contact resistance, photo-response, and high-frequency electrical performance. Moir\'e engineering is yet…

Tetragonally distorted \(\rm{Mn}_{3-x}\rm{Ga}_x\) thin films with \(0.1< x < 2\) show a strong perpendicular magnetic anisotropy and low magnetization and thus have the potential to serve as electrodes in spin transfer torque magnetic…

In this communication, we report results of a high resolution sputter depth profiling analysis of a stack of 16 alternating MgO and ZnO nanolayers grown by atomic layer deposition (ALD) with thickness of ~5.5 nm per layer. We used an…

It is demonstrated that the electric dipole layer due to the overlapping of electron wavefunctions at metal/graphene contact results in negative Fermi-level pinning effect on the region of GaAs surface with low interface-trap density in…

The introduction of manganite buffer layers, La7/8Sr1/8MnO3 (LSMO) in particular, at the metallic interface between SrTiO3 (STO) and another band insulator suppresses the carrier density of the interfacial two-dimensional electron gas…

This study elucidates the intriguing phenomenon of inverse thermal anisotropy in cadmium magnesium oxide (CdMgO) thin films, characterized by cross-plane thermal conductivity being greater than in-plane thermal conductivity, essential for…

Using density functional theory calculations, we have found an enhanced magneto-optical Kerr effect in Fe/insulator interfaces. The results of our study indicate that interfacial Fe atoms in the Fe films have a low-dimensional nature, which…

With the advances in low dimensional transition metal dichalcolgenides (TMDCs) based metal oxide semiconductor field effect transistor (MOSFET), the interface between semiconductors and dielectrics has received considerable attention due to…

Thin organic films and two-dimensional (2D) molecular assemblies on solid surfaces yield the potential for applications in molecular electronics, optoelectronics, catalysis, and sensing. These applications rely on the intrinsic electronic…

The surface effect and quantum confinement render nanomaterials the optoelectronic properties more susceptible to nonradiative processes than their bulk counterparts. These nonradiative processes usually contain a series of interwoven and…

We used density functional theory (DFT) calculations to investigate the physical origin of the mechano-chemical response of materials interfaces. Our results show that the mechano-chemical response can be decomposed into the contribution…

We use density functional theory plus dynamical mean-field theory (DFT+DMFT) to study multiple control parameters for tuning the metal-insulator transition (MIT) in CaVO$_3$ thin films. We focus on separating the effects resulting from…

Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…

Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…

The induced magnetic moments in the V 3d electronic states of interface atomic layers in a Fe(6ML)/V(7ML) superlattice was investigated by x-ray resonant magnetic scattering. The first V atomic layer next to Fe was found to be strongly…

Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO$_2$ and the anatase (101) surface. Particular attention is paid to the mobility of oxygen…

Here we report the optical and x-ray absorption (XAS) spectra of the wide-band-gap oxide MgO using density functional theory (DFT) and many-body perturbation theory (MBPT). Our comprehensive study of the electronic structure shows that…

In this work, a novel one-dimensional geometry for metal-insulator-graphene (1D-MIG) diode with low capacitance is demonstrated. The junction of the 1D-MIG diode is formed at the 1D edge of Al2O3-encapsulated graphene with TiO2 that acts as…