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Lithium-ion batteries (LIBs) are ubiquitous in everyday applications. However, Lithium (Li) is a limited resource on the planet and is therefore not sustainable. As an alternative to lithium, earth-abundant and cheaper multivalent metals…
We introduce a combined density functional theory (DFT) and non-equilibrium Green's function (NEGF) framework to compute the capacitance of nanocapacitors and directly extract the dielectric response of a sub-nanometer dielectric under…
Unconventional ferroelectricity, robust at reduced nanoscale sizes, exhibited by hafnia-based thin-films presents tremendous opportunities in nanoelectronics. However, the exact nature of polarization switching remains controversial. Here,…
While most of the studies on molecular machines have been performed in solution, interfacing these supramolecular systems with solid-state nanostructures and materials is very important in view of their utilization in sensing components…
Colloidal semiconductor nanocrystals are promising building blocks for optoelectronics due to their solution processability, spectral tunability, and ability to self-assemble into complex architectures. However, their use in lasing…
It is demonstrated by means of density functional and ab-initio quantum chemical calculations, that transition metal - carbon systems have the potential to enhance the presently achievable area density of magnetic recording by three orders…
We investigate theoretically the effects of interaction between an optical dipole (semiconductor quantum dot or molecule) and metal nanoparticles. The calculated absorption spectra of hybrid structures demonstrate strong effects of…
Nanowire-based light-emitting devices require multi-quantum well heterostructures with high room temperature optical efficiencies. We demonstrate that such efficiencies can be attained through the use of ZnO/Zn(1-x)MgxO core shell quantum…
Theoretical and experimental studies of intrinsic Josephson junctions that naturally occur in high-Tc superconducting Bi2Sr2CaCu2O8+{\delta} (Bi-2212) have demonstrated their potential for novel types of compact devices for the generation…
Transition metal dichalcogenides (TMDCs), together with other two-dimensional (2D) materials have attracted great interest due to the unique optical and electrical properties of atomically thin layers. In order to fulfill their potential,…
Colloidal particles or nanoparticles, with equal affinity for two fluids, are known to adsorb irreversibly to the fluid-fluid interface. We present large-scale computer simulations of the demixing of a binary solvent containing such…
In order to control aggregation phenomena in suspensions of nanoparticles, one often charges the particles electrically, e.g. by triboelectric charging. Stabilization of suspensions against aggregation of particles is an important issue,…
Carbon-carbon supercapacitors are high power electrochemical energy storage systems which store energy through reversible ion adsorption at the electrode-electrolyte interface. Due to the complex structure of the porous carbons used as…
Enantioselective interactions of chiral molecules include distinct absorptions to opposite-handed circularly polarized light, known as chiral absorption. Traditionally, chiral absorption has been primarily attributed to electric dipole and…
Nano granular metallic iron (Fe) and titanium dioxide (TiO$_{2-\delta}$) were co-deposited on (100) lanthanum aluminate (LaAlO$_3$) substrates in a low oxygen chamber pressure using a pulsed laser ablation deposition (PLD) technique. The…
The thin film configuration presents obvious practical advantages over the 1D implementation in energy harvesting systems such as easily manufacturing and processing and long lasting and stable devices. However, most of the ZnO-based…
We propose a thermoelectric cooling device based on an atomic-sized junction. Using first-principles approaches, we investigate the working conditions and the coefficient of performance (COP) of an atomic-scale electronic refrigerator where…
Control of atomic-scale interfaces between materials with distinct electronic structures is crucial for the design and fabrication of most electronic devices. In the case of two-dimensional (2D) materials, disparate electronic structures…
Two-dimensional (2D) layered materials-based field-effect transistors (FETs) are promising for ultimate scaled electron device applications because of the improved electrostatics to atomically thin body thickness. However, compared with the…
Molecular junctions comprise small molecules on the order of one or a few nanometers in length, chemically attached to two electrodes of metal or semiconductors. They have recently been identified as promising candidates for…