Related papers: Vacancy-Enhanced $N-N$ Bonding and Deep Level Comp…

Understanding the unique properties of ultra-wide band gap semiconductors requires detailed information about the exact nature of point defects and their role in determining the properties. Here, we report the first direct microscopic…

Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…

We study the formation energies of native point defects in GaN through density-functional theory. In our first-principles scheme, the band edges are positioned in accord with hybrid density functional calculations, thus yielding a band-gap…

We determine atomic and electronic structure, formation energy, stability and magnetic properties of native point defects, such as Gallium (Ga) and Nitrogen (N) vacancies in bulk and at non-polar (10$\overline{1}$0) surface of wurtzite…

We report first-principles calculations that clarify the formation energies and charge transition levels of native point defects (Ga and O vacancies, interstitials, and a Ga vacancy-O vacancy pair) in corundum structured ${\alpha}$-Ga2O3.…

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…

The realization of $p$-type doping in wide-band-gap oxide semiconductors remains a major challenge, particularly in $\beta-Ga_2O_3$ where nitrogen has long been considered a potential acceptor dopant but has consistently failed to produce…

Using ab initio density functional total energy and molecular dynamics simulations, we study the effects of various forms of nitrogen post deposition anneal (PDA) on the electric properties of hafnia in the context of its application as a…

Divalent tin oxides have attracted considerable attention as novel p-type oxide semiconductors, which are essential for realizing future oxide electronic devices. Recently, p-type Sn2Nb2O7 and SnNb2O6 were developed; however, enhanced hole…

Various forms of carbon based complexes in GaN are studied with first-principles calculations employing Heyd-Scuseria-Ernzerhof hybrid functional within the framework of density functional theory. We consider carbon complexes made of the…

We investigated the electronic structure of the vacancy-ordered 4d-transition metal monoxide NbO (Nb3O3) using angle-integrated soft- and hard-x-ray photoelectron spectroscopy as well as ultra-violet angle-resolved photoelectron…

Scaling wide-band-gap semiconductors to the ultrathin limit offers a transformative pathway for power electronics, with gallium nitride (GaN) representing a cornerstone material in this class. However, the operational resilience and…

We investigate electronic transport in the nitrogen-doped graphene containing different configurations of point defects: singly or doubly substituting N atoms and nitrogen-vacancy complexes. The results are numerically obtained using the…

This work presents an in-depth investigation of the properties of complexes composed of hydrogen, silicon or oxygen with carbon, which are major unintentional impurities in undoped GaN. This manuscript is a complement to our previous work…

Present work investigates the structural, electronic and magnetic properties of wurtzite (0001) GaN nanowires (NWs) doped with Gd and point defects by employing the GGA+U approximation. We find that Ga vacancies (VGa) exhibit lower…

We provide a systematic study on the electronic structure of a series of Ta$_2$O$_5$ polymorphs using standard density functional theory (DFT) calculations as well as the more accurate many-body perturbation theory within the GW…

We uncover a dual mechanism by which oxygen defects suppress superconductivity in the bilayer nickelate La$_3$Ni$_2$O$_{7+\delta}$ using density functional theory, dynamical mean-field theory, and functional renormalization group analysis.…

The electronic and optical properties of self-trapped holes in kappa-phase orthorhombic Ga2O3 in conjunction with isoelectronic and acceptor dopants were studied using hybrid density functional theory. Hole trapping was found to be…

Nitrogen doping in graphene has important implications in graphene-based devices and catalysts. We have performed the density functional theory calculations to study the electronic structures of N-doped graphene with vacancies and…

Controlling lattice oxygen reactivity in earth abundant OER catalysts requires precise tuning of defect chemistry in the oxide lattice. Here, we combine DFT+U calculations with plasma assisted synthesis to show how O2 and H2O in the…