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We present density functional theory calculations of phosphorus dopants in bulk silicon and of several properties relating to their use as spin qubits for quantum computation. Rather than a mixed pseudopotential or a Heitler-London…
Successful doping of single-layer transition metal dichalcogenides (TMDs) remains a formidable barrier to their incorporation into a range of technologies. We use density functional theory to study doping of molybdenum and tungsten…
The absorption and fluorescence properties in a class of oligothiophene push-pull biomarkers are investigated with a long-range-corrected (LC) density functional method. Using linear response time-dependent density functional theory…
Tailoring the optical properties and electronic doping in transition metal dichalcogenides (TMDs) is a central strategy for developing innovative systems with tunable characteristics. In this context, pyroelectric materials, which hold the…
In strongly correlated transition metal dichalcogenides, an intricate interplay of polaronic distortions, stacking arrangement, and electronic correlations determines the nature of the insulating state. Here, we study the response of the…
We propose a scheme of multilayer thermoelectric engine where {\em one} electric current is coupled to {\em two} temperature gradients in three-terminal geometry. This is realized by resonant tunneling through quantum dots embedded in two…
We review the recent progress in the density functional theory for superconductors (SCDFT). Motivated by the long-studied plasmon mechanism of superconductivity, we have constructed an exchange-correlation kernel entering the SCDFT gap…
We study the thermoelectric properties of three-dimensional topological insulators in magnetic fields with many holes (or pores) in the bulk. We find that at high density of these holes in the transport direction the thermoelectric figure…
The large-scale practical application of fuel cells in hydrogen economy is possible only with a dramatic reduction of the cost coupled with a significant improvement of the electrocatalytic properties of the electrodes. This goal can be…
Making devices with graphene necessarily involves making contacts with metals. We use density functional theory to study how graphene is doped by adsorption on metal substrates and find that weak bonding on Al, Ag, Cu, Au and Pt, while…
The electrical conductance, thermal conductance, thermal power and figure of merit (ZT) of semiconductor quantum dots (QDs) embedded into an insulator matrix connected with metallic electrodes are theoretically investigated in the Coulomb…
It has been recently postulated, that the strongly correlated flat bands of magicangle twisted bilayer graphene (MATBG) can host coexisting heavy and light carriers. While transport and spectroscopic measurements have shown hints of this…
The thermoelectric properties of 54 different group 4 half-Heusler (HH) alloys have been studied from first principles. Electronic transport was studied with density functional theory using hybrid functionals facilitated by the $\mathbf{k}…
Graphene is believed to be an excellent candidate material for next-generation electronic devices. However, one needs to take into account the nontrivial effect of metal contacts in order to precisely control the charge injection and…
We study a system composed of a quantum dot in contact with ferromagnetic leads, held at different temperatures. Spin analogues to the thermopower and thermoelectric figures of merit are defined and studied as a function of junction…
Recent research on twisted bilayer graphene (TBG) uncovered that its twist-angle-dependent electronic structure leads to a host of unique properties, such as superconductivity, correlated insulating states, and magnetism. The flat bands…
We show that coherent electron transport through zero-dimensional systems can be used to tailor the shape of the system's transmission function. This quantum-engineering approach can be used to enhance the performance of quantum dots or…
We have combined DFT calculations with the Boltzmann semiclassical transport theory to investigate the effect of selective hydrogenation on the thermoelectric properties of tetra-penta-deca-hexagonal graphene (TPDH-gr), a recently proposed…
Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…
Thermoelectric properties of the type-I clathrates Ba$_8$Cu$_x$Si$_{46-x}$ ($3.6 \leq x \leq 7$, $x$ = nominal Cu content) are investigated both experimentally and theoretically. The polycrystalline samples are prepared either by melting,…