Related papers: Native interstitial defects in ZnGeN$_2$

The electronic structure of interstitial hydrogen in a compound semiconductor FeS$_2$ (naturally $n$-type) is inferred from a muon study. An implanted muon (Mu, a pseudo-hydrogen) forms electronically different defect centers discerned by…

ZnGeN2 and other heterovalent ternary semiconductors have important potential applications in optoelectronics, but ordering of the cation sublattice, which can affect the band gap, lattice parameters, and phonons, is not yet well…

Impurities are unavoidable during the preparation of graphene samples and play an important role in graphene's electronic properties when they are adsorbed on graphene surface. In this work, we study the electronic structures and transport…

The low symmetry of monoclinic $\beta$-Ga$_2$O$_3$ leads to elaborate intrinsic defects, such as Ga vacancies split amongst multiple lattice sites. These defects contribute to fast, anisotropic Ga diffusion, yet their complexity makes it…

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…

Using hybrid density functional theory, we investigated formation energies and transition energies of possible donor-like defects in GaInO3, with the aim of exploring the sources of the experimentally observed n-type conductivity in this…

I review theoretical ideas and implications of experiments for the gap structure and symmetry of the Fe-based superconductors. Unlike any other class of unconventional superconductors, one has in these systems the possibility to tune the…

Defect physics of europium (Eu) doped GaN is investigated using first-principles hybrid density-functional defect calculations. This includes the interaction between the rare-earth dopant and native point defects (Ga and N vacancies) and…

GaAs nanowires (NWs) grown by molecular-beam epitaxy may contain segments of both the zincblende (ZB) and wurtzite (WZ) phases. Depending on the growth conditions, we find that optical emission of such NWs occurs either predominantly above…

Using ab initio methods based on the density functional theory, we investigate the segregation and formation energies for various dopants (Si, Be, Zn, Sn), commonly used to obtain p- or ntype conductivity in GaAs and InAs nanowires. The…

Erbium (Er) doped GaN has been studied extensively for optoelectronic applications, yet its defect physics is still not well understood. In this work, we report a first-principles hybrid density functional study of the structure,…

The integration of advanced optoelectronic properties in nanoscale devices of group III nitride can be realized by understanding the coupling of charge carriers with optical excitations in these nanostructures. The native defect induced…

When the electron density of highly crystalline thin films is tuned by chemical doping or ionic liq- uid gating, interesting effects appear including unconventional superconductivity, sizeable spin-orbit coupling, competition with…

First-principles calculations based on density functional theory have been carried out to understand the mechanism of fabricating As-doped p-type ZnO semiconductors. It has been confirmed that AsZn-2VZn complex is the most plausible…

While most calculations on the properties of the ferromagnetic semiconductor GaAs:Mn have focussed on isolated Mn substituting the Ga site (Mn$_{Ga}$), we investigate here whether alternate lattice sites are favored and what the magnetic…

Nickel ditelluride (NiTe2), a new discovered type-II Dirac semimetal whose Dirac node lies close to its Fermi level, is expected to exhibit exotic phenomena including Lifshitz transition and superconductivity. As we know, defects are…

We present a density functional study of Fe doped into the tetrahedral and octahedral cation sites of the wide band gap spinel ZnGa$_2$O$_4$. We calculate the electronic structure for different substitutions and discuss the magnetic and…

We study the structure, the formation and binding energies and the transfer levels of the zinc-phosphorus vacancy complex [Zn_In - V_P] in Zn doped p-type InP, as a function of the charge, using plane wave ab initio DFT-LDA calculations in…

We present a new model atom of Zn I-II based on the most up-to-date photoionisation cross-sections, electron-impact excitation rates, and rate coefficients for the Zn I + H I and Zn II + H- collisions. The latter were calculated using the…

Using scanning tunneling microscopy and spectroscopy, we visualized the native defects in antiferromagnetic topological insulator $\mathrm{MnBi_2Te_4}$. Two native defects $\mathrm{Mn_{Bi}}$ and $\mathrm{Bi_{Te}}$ antisites can be well…