相关论文: Functionalized adamantane: fundamental building bl…
In this work, electronic structure of several doped TiO$_2$ anatase systems is computed using DFT+$U$. Effective masses of charge carriers are also computed to quantify how the dopant atoms perturb the bands of the host anatase material.…
The first-principles full-potential linearized augmented plane-wave method based on density functional theory is used to investigate electronic structure and magnetic properties of hypothetical binary compounds of I$^{A}$ subgroup elements…
The single-molecule conductance of a 3-ring, conjugated azomethine was studied using the mechanically controlled breakjunction technique. Charge transport properties are found to be comparable to vinyl-based analogues; findings are…
Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…
The measured capacitance, modulus and strength of carbon nanotube-polyaniline (CNT-PANI) composite electrodes render them promising candidates for structural energy storage devices. Here, CNT-PANI composite electrodes are manufactured with…
The structure-property relation of nanostructured Al-doped ZnO thin films has been investigated in detail through a systematic variation of structure and morphology, with particular emphasis on how they affect optical and electrical…
Covalent functionalization is a way to tune the electrochemical properties of hexagonal boron nitride (h-BN) monolayers. The wide band gap insulator h-BN may become metallic conductor upon functionalization with strong oxidants, such as…
Bulk amorphous materials have been studied extensively and are widely used, yet their atomic arrangement remains an open issue. Although they are generally believed to be Zachariasen continuous random networks, recent experimental evidence…
Diamondoids and their derivatives have found major applications as templates and as molecular building blocks in nanotechnology. Applying ab initio method, we calculated the quantum conductance and the essential electronic properties of two…
Realistic models of amorphous ZrO2 are generated in a ``melt-and-quench'' fashion using ab-initio molecular dynamics in a plane-wave pseudopotential formulation of density-functional theory. The structural properties of the resulting…
Push-Pull functional compounds consisting of dicyanorhodanine derivatives have attracted a lot of interest because their optical, electronic, and charge transport properties make them useful as building blocks for organic photovoltaic…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
Employing density functional theory based calculations, we investigate structural, vibrational and strain-dependent electronic properties of an ultra-thin CdTe crystal structure that can be de- rived from its bulk counterpart. It is found…
We have investigated the electronic, optical, and mechanical properties of six structures belonging to the Tubulanes-cross-linked carbon nanotube family. Our results highlight the remarkable anisotropic mechanical behavior of these…
Thermopower measurements of molecular junctions have recently gained interest as a characterization technique that supplements the more traditional conductance measurements. Here we investigate the electronic conductance and thermopower of…
Although metallic elements favor three-dimensional (3D) geometries due to their isotropic, metallic bonding, experiments have reported metals also with two-dimensional (2D) allotropes, the so-called metallenes. And while bulk metals'…
A systematic theoretical study of two PbTe-based ternary alloys, Pb1-xCdxTe and Pb1-xMnxTe, is reported. First, using ab initio methods we study the stability of the crystal structure of CdTe - PbTe solid solutions, to predict the…
Advances in hybrid organic/inorganic architectures for optoelectronics can be achieved by understanding how the atomic and electronic degrees of freedom cooperate or compete to yield the desired functional properties. Here we show how…
Controlled syntheses in nanoscale structures should be expected and phosphorous nanotubes with predefined chiralities are important in electronic devices with tunable bandgap. Here, incorporating molecular dynamics simulations with…
The results of first-principles electronic structure calculations for the nitrogen-rich nickel nitrides $ {\rm NiN} $ and $ {\rm Ni_2N} $ are presented. The calculations are based on density functional theory and used the generalized…