相关论文: Band bending at the interface in Polyethylene-MgO …
Polymer-based nanocomposite dielectrics are expected to become essential in future generations of high voltage electrical insulation. However, the physics behind their performance is not yet understood. Here we investigate electronic…
The interface properties of interest in multilayers include interfacial charge densities, dipole densities, band offsets, and screening-lengths, among others. Most such properties are inaccesible to direct measurements, but are key to…
Density functional theory (DFT) and many body perturbation theory at the G$_0$W$_0$ level are employed to study the electronic properties of polythiophene (PT) adsorbed on graphene surface. Analysis of charge density difference shows the…
Interfaces remain one of the major issues in limiting the understanding and designing polymer nanocomposites due to their complexity and pivotal role in determining the ultimate composites properties. In this study, we take multi-walled…
The Mg2X (X=Si, Ge, Sn) based alloy is an eco-friendly thermoelectric material for mid-temperature applications. The Mg2Si1-xSnx and Mg2Ge1-xSnx alloys can be phase-separated into Si(Ge)- and Sn-rich phases during material synthesis,…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
Finite magnesium oxide nanotubes are investigated. Stacks of four parallel squares, hexagons, octagons, and decagons are constructed and studied by the pseudopotential density functional theory within the local-density approximation.…
We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a \textit{first principles} density functional theory based electronic structure method and a local…
Nanostructuring materials at small scales enables control over their physical properties, revealing behaviors not observed at larger dimensions. This strategy is particularly effective in two-dimensional (2D) materials, where surface…
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…
Polydimethylsiloxane (PDMS) is an insulator and it is commonly used in fabrication of micro-structures but there is a need of electrical conductive PDMS. Therefore, this research is mainly focused on producing PDMS nanocomposites with high…
Energy band realignment at the interfaces between materials in heterostructures can give rise to unique electronic characteristics and non-trivial low-dimensional charge states. In a homojunction of monolayer and multilayer MoS$_2$, the…
Hybrid heterostructures based on bulk GaN and two-dimensional (2D) materials offer novel paths toward nanoelectronic devices with engineered features. Here, we study the electronic properties of a mixed-dimensional heterostructure composed…
The screened electron-electron interaction in a multi-band electron system is calculated within the random phase approximation and in the tight-binding representation. The obtained dielectric matrix contains, beside the usual site-site…
The structural, electronic, and dielectric (optical) properties of graphene-like 2D MgO monolayer have been explored through first-principles calculations under bi-axial tensile and compressive mechanical strain within a range of -10% to…
Understanding polymer adsorption at interfaces is essential for designing advanced polymer-based nanomaterials with tailored interfacial properties. Although adsorption significantly influences the macroscopic properties of polymer…
Interface constitutes a significant volume fraction in nanocomposites, and it requires the ability to tune and tailor interfaces to tap the full potential of nanocomposites. However, the development and optimization of nanocomposites is…
Fundamental understanding of macroscopic properties of polymer nanocomposites (PNCs) remains difficult due to the complex interplay of microscopic dynamics and structure, namely interfacial layer relaxations and three-dimensional…
Plasmonic nanoantennas, the properties of which are essentially determined by their resonance modes, are of interest both fundamentally and for various applications. Antennas with various shapes, geometries and compositions have been…
In multiband superconductivity, the case where the single electron hopping between different Fermi surface spots of different symmetry is forbidden by selection rules is recently attracting a large interest. The focus is addressed to…