Related papers: Vacancy-Enhanced $N-N$ Bonding and Deep Level Comp…
The two-dimensional electron gas (2DEG) found in KTaO3-based interfaces has garnered attention due to its remarkable electronic properties. In this study, we investigated the conducting system embedded at the Si3N4/Al//KTO(110)…
We investigate the electronic properties of semi-metallic (12,0) carbon nanotubes in the presence of a variety of mono-, di- and hexa-vacancy defects, by using first principle DFT combined with non-equilibrium Green's function technique. We…
A first-principles investigation of the electronic and quantum transport properties of double-walled carbon nanotubes doped with nitrogen and boron atoms is presented. Concentric nanotube sidewalls separated by the typical graphitic van der…
By means of first-principles calculations within the density functional theory, we study the structural and optical properties of codoped ZnO nanowires and compare them with those of the bulk and film. It is disclosed that the low…
We use a combination of conventional density functional theory (DFT) and post-DFT methods, including the local density approximation plus Hubbard $U$ (LDA+$U$), PBE0, and self-consistent $GW$ to study the electronic properties of…
Doping problems in GaN and in AlGaN alloys are addressed on the basis of state-of-the-art first-principles calculations. For n-type doping we find that nitrogen vacancies are too high in energy to be incorporated during growth, but silicon…
Properties of point defects resulting from the incorporation of inert-gas atoms in bcc tungsten are investigated systematically using first-principles density functional theory (DFT) calculations. The most stable configuration for the…
We investigated the electronic and optical properties of bilayer AB stacked Boron and Nitrogen vacancies in hexagonal Boron Nitride (h-BN) using density functional theory (DFT). The density of states (DOS) and electronic band structure…
We consider electron states in n-p double quantum dots defined in a semiconducting carbon nanotube (CNT) by an external potential. We describe formation of extended single-electron orbitals originating from the conduction and valence bands…
Anion substitution with bismuth (Bi) in III-V semiconductors is an effective method for experimental engineering of the band gap Eg at low Bi concentrations, in particular in gallium arsenide (GaAs). The inverse Bi-concentration dependence…
We demonstrate a thermodynamic formulation to quantify defect formation energetics in an insulator under high electric field. As a model system, we analyzed neutral oxygen vacancies (color centers) in alkaline-earth-metal binary oxides…
This study considers the self-consistent formation and dynamics of electron clouds interacting with a background neutral gas through elastic and inelastic (ionisation) collisions in coaxial geometries similar to gyrotron electron guns.…
The development of super-hard materials has recently focused on systems containing a heavy transition metal and light main group elements. Niobium carbides and nitrides have previously been identified as potential candidates, however, the…
Diamond is a solid-state platform to develop quantum technologies, but it has been a long-standing problem that the current understanding of quantum states in diamond is mostly limited to single-electron pictures. Here, we combine the full…
Advancement of optoelectronic and high-power devices is tied to the development of wide band gap materials with excellent transport properties. However, bipolar doping (n-type and p-type doping) and realizing high carrier density while…
Ultrawide bandgap semiconductor gallium oxide (Ga2O3) and its polymorphs have recently attracted increasing attention across physics, materials science, and electronics communities. In particular, the self-organized formation of the…
Topological defects play a central role in the formation and organization of various biological systems. Historically, such nonequilibrium defects have been mainly studied in the context of homogeneous active nematics. Phase-separated…
A recently discovered modified low-temperature baking leads to reduced surface losses and an increase of the accelerating gradient of superconducting TESLA shape cavities. We will show that the dynamics of vacancy-hydrogen complexes at…
We report on the characterization of Pt-YBa$_2$Cu$_3$O$_{7-\delta}$ interfaces, focusing on how oxygen vacancies content ($\delta$) affects electrical transport mechanisms. Our study examines four Pt-YBa$_2$Cu$_3$O$_{7-\delta}$ samples with…
The negatively charged nitrogen-vacancy centre is a unique defect in diamond that possesses properties highly suited to many applications, including quantum information processing, quantum metrology, and biolabelling. Although the unique…