Deep level transient spectroscopy was employed to determine the electrical properties of defects induced in metalorganic chemical-vapor deposition grown n-type and p-type GaAs during proton bombardment. Thermal stability of these defects was investigated and correlation with defects responsible for isolation of GaAs by ion bombardment was discussed. The annealing temperature region ~220–250 °C!...

We show that oxygen vacancies are not necessary for the formation of E' centers in amorphous SiO₂ and that a single O deficiency can lead to two charge traps. Employing molecular dynamics with a reactive potential and density functional theory, we generate an ensemble of stoichiometric and oxygen-deficient amorphous SiO₂ atomic structures and identify low-energy network defects. Three-coordinat...

In the present study, we demonstrate the effect of vacancy evolution on high-pure metallic single-walled carbon nanotube (m-SWCNT) networks by observing the electrical characteristics of the networks on the field-effect transistor (FET). By catalytic oxidation using Co catalyst, vacancy evolution was gradually realized in high-pure m-SWCNT formed as networks between source-drain electrodes of F...

Vacancies in graphene present sites of altered chemical reactivity and open possibilities to tune graphene properties by defect engineering. The understanding of chemical reactivity of such defects is essential for successful implementation of carbon materials in advanced technologies. We report the results of a systematic DFT study of atomic adsorption on graphene with a single vacancy for the...

The density of oxygen vacancies in semiconductor gas sensors was often assumed to be identical throughout the grain in the numerical discussion of the gas-sensing mechanism of the devices. In contrast, the actual devices had grains with inhomogeneous distribution of oxygen vacancy under non-ideal conditions. This conflict between reality and discussion drove us to study the formation and migrat...

The ability to predict the behavior of point defects in metals, particularly interstitial defects, is central to accurate modeling of the microstructural evolution in environments with high radiation fluxes. Existing interatomic potentials of embedded atom method type predict disparate stable interstitial defect configurations in vanadium. This is not surprising since accurate first-principles ...

In the present work, the behavior of He in the MAX phase Ti3AlC2 material is investigated using first-principle methods. It is found that, according to the predicted formation energies, a single He atom favors residing near the Al plane in Ti3AlC2. The results also show that Al vacancies are better able to trap He atoms than either Ti or C vacancies. The formation energies for the secondary vac...

Tungsten (W) is considered to be the most promising plasma-facing material in fusion reactors. During their service, severe irradiation conditions create plenty of point defects W, which can significantly degrade performance. In this work, we first employ molecular static simulations investigate interaction between a 1/2[111] dislocation loop and vacancy-type defect including vacancy, di-vacanc...

Defects are almost inevitable during the fabrication process, and their existence strongly affects thermodynamic and (opto)electronic properties of two-dimensional materials. Very recent experiments have provided clear evidence for the presence of larger multi-vacancies in silicene, but their structure, stability, and formation mechanism remain largely unexplored. Here, we present a detailed th...

Understanding the detailed electronic structure of deep defect states in narrow band-gap semiconductors has been a challenging problem. Recently, self-consistent ab initio calculations within density functional theory using supercell models have been successful in tackling this problem. In this paper, we carry out such calculations in PbTe, a well-known narrow band-gap semiconductor, for a larg...