Related papers: Point defects on III-V semiconductor surfaces
Calculations within density functional theory on the basis of the local density approximation are carried out to study the properties of intrinsic point defects in aluminum antimonide. Special care is taken to address finite-size effects,…
Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion and storage. The nature of the dominant defect types, how they…
The diffusivity of Ga and Al adatoms on the (2x4) reconstructed GaAs(001) surface are evaluated using detailed ab initio total energy calculations of the potential energy surface together with transition state theory. A strong diffusion…
We prove, by realistic microscopic calculations within the sp^3s^* Tight Binding method for GaAs (110) and (100), that the surface optical properties are not influenced by long-range crystal termination effects, and hence that they can be…
The atomic and electronic structure of positively charged P vacancies on InP(110) surfaces is determined by combining scanning tunneling microscopy, photoelectron spectroscopy, and density-functional theory calculations. The vacancy…
It is shown that the peak structure observed in angle-resolved photoelectron spectra of metallic deposits can only be unambiguously associated to single electronic states if the deposit has a two dimensional character (finite along one…
In this work we use first principles density-functional theory and Bethe-Salpeter equation together with tight-binding based maximally localized wannier functions (MLWF-TB) to investigate the electronic, optical and topological properties…
We report a correlative microscopy study of a sample containing three stacks of InGaN/GaN quantum dots (QDs) grown at different substrate temperature, each stack consisting of 3 layers of QDs. Decreasing the substrate temperature along the…
In$_2$Se$_3$ is a semiconductor material that can be stabilized in different crystal structures (at least one 3D and several 2D layered structures have been reported) with diverse electrical and optical properties. This feature has plagued…
We describe the optical emission and the carrier dynamics of an ensemble of self-assembled GaAs quantum dots embedded in GaP(001). The QD formation is driven by the 3.6 % lattice mismatch between GaAs and GaP in Stranski-Krastanow mode…
Angle resolved photoemission spectroscopy is used to observe changes in the electronic structure of bulk-doped topological insulator Cu$_x$Bi$_2$Se$_3$ as additional copper atoms are deposited onto the cleaved crystal surface. Carrier…
The electronic structure of InAs quantum dots covered with the GaAs(1-y)Sb(y) strain reducing layer has been studied using the k.p theory. We explain previous experimental observations of the red shift of the photoluminescence emission with…
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…
The electronic structures of substitutional rare-earth (RE) impurities in GaAs and cubic GaN are calculated. The total energy is evaluated with the self-interaction corrected local spin density approximation, by which several configurations…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
We offer a streamlined and computationally powerful characterization of higher representations (higher charges) for defect operators under generalized symmetries, employing the powerful framework of Symmetry TFT $\mathcal{Z}(\mathcal{C})$.…
Extreme lattice-mismatched III-V nitrides, such as Bi-incorporated GaN, have been realized experimentally thanks to recent advances in epitaxial growth and characterization techniques. However, theoretical insights into defect-related…
CdTe and its alloy CdTeSe are widely used in optoelectronic devices, such as radiation detectors and solar cells, due to their superior electrical properties. However, the formation of defects and defect complexes in these materials can…
The results of the simulations by Monte Carlo method of graphene with structural defects are presented. The calculations are performed within an effective quantum field theory with non-compact $3\hm + 1$--dimensional Abelian gauge field and…
We show that topological defects in an ion-doped nematic liquid crystal can be used to manipulate the surface charge distribution on chemically homogeneous, charge-regulating external surfaces, using a minimal theoretical model. In…