Related papers: Acceptor and donor impurity levels in hexagonal-di…
We employ effective mass theory for degenerate hole-bands to calculate the acceptor binding energies for Be, Mg, Zn, Ca, C and Si substitutional acceptors in GaN and AlN. The calculations are performed through the 6$\times $6…
In traditional semiconductors with large effective Bohr radius, an electron donor creates a hydrogen-like bound state just below the conduction band edge. The properties of the impurity band arising from such hydrogenic impurities have been…
Thick, high-purity semi-insulating (SI)homoepitaxial layers on Si-face 4H-SiC weregrownsystematically, with resistivity \geq 109{\Omega}-cmby maintaining high C/Si ratios 1.3-15 during growth.Comparison of secondary ion mass spectra…
Superconductivity of boron-doped diamond, reported recently at T_c=4 K, is investigated exploiting its electronic and vibrational analogies to MgB2. The deformation potential of the hole states arising from the C-C bond stretch mode is 60%…
Diamond and Silicon Carbide (SiC) are promising wide band-gap semiconductors for power electronics, SiC being more mature especially in term of large wafer size (that has reached 200 mm quite recently). Nitrogen impurities are often used in…
Despite their electronic dominance, cubic diamond structured Si and Ge, are optoelectronically deficient. Recent work indicates, however, that a volume-expanded hexagonal Ge modification can exhibit intensely sought, superior optoelectronic…
We examine the effects of the low-level substitution of S atoms by C and Si atoms on the superconductivity of H$_3$S with the $Im\bar{3}m$ structure at megabar pressure. The hole doping can fine-tune the Fermi energy to reach the electronic…
We discuss the applicability of the pseudopotential-like self-interaction correction (pSIC) to the study of defect energetics and electronic structure of In2O3. Our results predict that substitutional (at oxygen sites) and interstitial (at…
High-density structures of sub-surface phosphorus dopants in silicon continue to garner interest as a silicon-based quantum computer platform, however, a much-needed confirmation of their dopant arrangement has been lacking. In this work,…
We carry out a detailed investigation of neutral ($D^0$) and charged ($D^-$) impurity states of hydrogen-like donors in spherical semiconductor quantum dots. The investigation is carried out within the effective mass theory (EMT). We take…
Analysis of the band structure of TiS$_3$ single-layers suggests the possibility of changing their physical behaviour by injecting electron carriers. The anisotropy of the valence and conduction bands is explained in terms of their complex…
Acceptor and donor doping is a standard for tailoring semiconductors. More recently, doping was adapted to optimize the behavior at ferroelectric domain walls. In contrast to more than a century of research on semiconductors, the impact of…
We present ab initio density functional calculations that show P (Al) dopant atoms in small hydrogen-terminated Si crystals to be negatively (positively) charged. These signs of the dopant charges are reversed relative to the same dopants…
The electronic and magnetic properties of neutral substitutional transition-metal dopants in dia- mond are calculated within density functional theory using the generalized gradient approximation to the exchange-correlation potential. Ti…
Oxide materials offer a wide range of interesting physical and chemical properties. Even more versatile behavior of oxides is seen at the nanoscale, qualifying these materials for a number of applications. In this study we used DFT…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…
The electronic structure of the three-particle donor bound exciton (D$^0$X) in silicon is computed using a large-scale atomic orbital tight-binding method within the Hartree approximation. The calculations yield a transition energy close to…
Recent experimental work has realized a new insulating state of samarium nickelate (SmNiO$_3$), accessible in a reversible manner via high-density electron doping. To elucidate this behavior, we use the first-principles density functional…
Neutral silicon-carbon divacancy (V$_{Si}$V$_{C}$) in cubic silicon carbide (3C-SiC) is a promising class of point defects for quantum technologies based on active crystalline centers. Within the theoretical framework of spin-polarized…
Unconventional features in superconductivity are revealed by responses to impurity scattering. We study non-magnetic impurity effects in a three-dimensional topological superconductor, focusing on an effective model (massive Dirac…