相关论文: Effect of Strain on Interactions of {\Sigma}3{111}…

We have investigated the effects of inplane and interplane nearest neighbour overlap integrals ($s_0$ and $s_1$) and site energy difference between atoms in two different sublattices in the same graphene layer ($\Delta$) on the electronic…

Silicon quantum dots are nanomaterials that are attractive candidates for photovoltaic applications. Doping of these materials creates p-n junctions and is important for solar cells. In this work, we present a first-principles study of the…

The band structure of single-layer black phosphorus and the effect of strain are predicted using density functional theory and tight-binding models. Having determined the localized orbital composition of the individual bands from…

The band structures of strained graphene nanoribbons (GNRs) are examined by a tight binding Hamiltonian that is directly related to the type and strength of strains. Compared to the two-dimensional graphene whose band gap remains close to…

Several approaches have been used to investigate the impact of Nitrogen (N) on the electronic structure of GaAs$_{1-x}$N$_{x}$ alloys, however, there is no agreement between theory and experiments about the importance of the different N…

Interaction of vacancies with grain boundaries (GBs) is involved in many processes occurring in materials, including radiation damage healing, diffusional creep, and solid-state sintering. We analyze a model describing a set of processes…

It has been predicted theoretically and found experimentally that magnetic impurities induce localized bound states within the superconducting energy gap, called Yu-Shiba-Rusinov (YSR) states. Combining symmetry analysis with experimental…

A novel approach for finding new transparent conductors involves taking advantage of electronic correlations in metallic transition metal oxides, such as SrVO$_3$, to enhance the electronic effective mass and suppress the plasma frequency…

The electron spins of semiconductor defects can have complex interactions with their host, particularly in polar materials like SiC where electrical and mechanical variables are intertwined. By combining pulsed spin resonance with ab-initio…

Charge-carrier transport at the semiconductor-gate dielectric interface in organic field-effect transistors is critically dependent on the degree of disorder in the typically semi-crystalline semiconductor layer. Charge trapping can occur…

First principles calculations are used to establish that the electronic structure of graphene ribbons with zig-zag edges is unstable with respect to magnetic polarisation of the edge states. The magnetic interaction between edge states is…

The role that grain boundary (GB) structure plays on the plasticity of interfaces with preexisting cracks and on the interface crack dynamics was investigated using MD for both <100> and <110> aluminum STGBs. In simulations with a crack at…

Strain provides an effective means to tune the electrical properties while retaining the native chemical composition of the material. Unlike three-dimensional solids, two-dimensional materials withstand higher levels of elastic strain…

Polycrystalline materials can be viewed as composites of crystalline particles or grains separated from one another by thin amorphous grain boundary (GB) regions. While GB have been exhaustively investigated at low temperatures, where these…

We used density-functional-theory simulations to examine the structural and electronic properties of the $\Sigma 180{\deg}(100)[001] $ grain boundary in monoclinic ZrO$_2$, which is a very low-energy (0.06Jm$^{-2}$) twin boundary present in…

The structural, electronic and optical properties of Si nanocrystals of different size and shape, passivated with hydrogens, OH groups, or embedded in a SiO2 matrix are studied. The comparison between the embedded and free, suspended…

The effect of the number of stacking layers and the type of stacking on the electronic and optical properties of bilayer and trilayer black phosphorus are investigated by using first principles calcula- tions within the framework of density…

Researchers are currently exploring nanoporous two-dimensional materials, such as hexagonal boron nitride (hBN), as potential desalination membranes. Here, we study the effect of grain boundaries (GBs) and interfacial electrostatic…

Using single-crystal organic field-effect transistors with the conduction channel exposed to environmental agents we have observed generation of electronic defects at the organic surface in the high-vacuum environment. Rapid decrease of the…

Fast oxygen transport materials are necessary for a range of technologies, including efficient and cost-effective solid oxide fuel cells, gas separation membranes, oxygen sensors, chemical looping devices, and memristors. Strain is often…