Related papers: Energetics of native point defects in GaN: a densi…
The basic properties of point defects (atomic geometry, the position of charge-transfer levels, and formation energies) on the (110) surface of GaAs, GaP, and InP have been calculated employing density-functional theory. Based on these…
Zigzag edges of neutral armchair-oriented Graphene Nano-Ribbons show states strongly localized at those edges. They behave as free radicals that can capture electrons during processing, increasing ribbon's stability. Thus, charging and its…
The NV$^{-}$ color center in diamond has been demonstrated as a nanoscale sensor for quantum metrology. However, the properties that make it ideal for measuring, e.g., minute electric and magnetic fields also make it sensitive to…
Contrary to the conventional empirical law, band gap of dilute nitride semiconductors decreases with nitrogen concentration. In spite of a number of investigations, origin of this "large band gap bowing", is still under debate. In order to…
Magnetic properties of a single vacancy in graphene is a relevant and still unsolved problem. The experimental results point to a clearly detectable magnetic defect state at the Fermi energy, while several calculations based on density…
Point defects in crystalline materials often occur in multiple charge states. Although many experimental methods to study and explore point defects are available, techniques to explore the non-equilibrium dynamics of the charge states of…
We discuss the implementation of quasiparticle calculations for point defects on semiconductor surfaces and, as a specific example, present an ab initio study of the electronic structure of the As vacancy in the +1 charge state on the…
We study the role of electron correlations in the formation of the surface charge-density-wave state in the Sn/Ge(111) interface. The Fermi energy of the overlayer is treated as a dynamical variable, which undergoes a substantial…
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…
Magnetic properties of a single vacancy in graphene is a relevant and still much discussed problem. The experimental results point to a clearly detectable magnetic defect state at the Fermi energy, while calculations based on density…
We have made a systematic theoretical study to determine which are the most stable structures for substitutional nitrogen defects in carbon nanotubes, by making total energy calculations via DFT. These calculations were made for a (5,5) and…
The effect of film morphology on its surface chemistry and band structure has been analyzed for gallium nitride epitaxial films grown by molecular beam epitaxy. The film morphology has been studied using scanning electron microscopy and…
Defects on surfaces of semiconductors have a strong effect on their reactivity and catalytic properties. The concentration of different charge states of defects is determined by their formation energies. First-principles calculations are an…
The Fermi level position in (Ga,Mn)N has been determined from the period-analysis of GaN-related Franz-Keldysh oscillation obtained by contactless electroreflectance in a series of carefully prepared by molecular beam epitaxy…
Quantum-dot states in graphene nanoribbons (GNR) were calculated using density-functional theory, considering the effect of the electric field of gate electrodes. The field is parallel to the GNR plane and was generated by an inhomogeneous…
We investigate a highly-nonlocal generalization of the Lindhard function, given by the jellium-with-gap model. We find a band-gap-dependent gradient expansion of the kinetic energy, which performs noticeably well for large atoms. Using the…
In this study, we employ a first-principles approach to conduct a comprehensive investigation of the properties of nine common native point defects in cubic boron nitride. This analysis combines standard semi-local and dielectric hybrid…
We study the transport properties of graphene nanoribbons of standardized 30 nm width and varying lengths. We find that the extent of the gap observed in transport as a function of Fermi energy in these ribbons (the "transport gap") does…
Li$_{4}$BN$_{3}$H$_{10}$ is of great interest for hydrogen storage and for lithium-ion battery solid electrolytes because of its high hydrogen content and high lithium-ion conductivity, respectively. The practical hydrogen storage…
We describe charging a quantum dot induced electrostatically within a semiconducting graphene nanoribbon by electrons or holes. The applied model is based on a tight-binding approach with the electron-electron interaction introduced by a…