Related papers: Point defects on III-V semiconductor surfaces
Density functional theory has been employed to study graphene on the (111), (100) and (110) surfaces of silicon (Si) substrates. There are several interesting findings. First, carbon atoms in graphene form covalent bonds with Si atoms, when…
We study adsorption sites of a single Xe adatom on Nb(110) surface using a density functional theory approach: The on-top site is the most favorable position for the adsorption. We compare the binding features of the present study to…
We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the…
I study the two-dimensional defects of the $d$ dimensional critical $O(N)$ model and the defect RG flows between them. By combining the $\epsilon$-expansion around $d = 4$ and $d = 6$ as well as large $N$ techniques, I find new conformal…
Side surfaces of cuprate superconductors are expected to display a suppressed $d$-wave order parameter and zero-energy topological flat bands with a large density of states, making them susceptible to symmetry broken orders. Yet such…
The adsorption of rare gases on metal surfaces serve as the paradigm of weak adsorption where it is typically assumed that the adsorbate occupies maximally coordinated hollow sites. Density-functional theory calculations using the…
Defects usually play an important role in tuning and modifying various properties of semiconducting or insulating materials. Therefore we study the impact of point and line defects on the electronic structure and optical properties of MoS2…
Calculations of frequency spectra for organic molecular crystals taking various defects in their structure into account are carried out. It is shown how the presence of the vacancies, orientation disorder, and surface presence affects…
We have performed accurate \emph{ab--initio} pseudopotential calculations for the structural and electronic properties of ZnSe/GaAs(001) heterostructures with interface configurations accounting for charge neutrality prescriptions. Beside…
Self-assembled quantum dots based on III-V semiconductors have excellent properties for applications in quantum optics. However, the presence of a 2D wetting layer which forms during the Stranski-Krastanov growth of quantum dots can limit…
In this work we perform a first-principles study of the adsorption properties of an In adatom deposited on 1.75 monolayers (ML) InAs, forming a wetting layer on GaAs$(001)$ with the $\alpha_2 (2\times4)$ or $\beta_2 (2\times4)$…
Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene.…
Point defects in crystalline materials often occur in multiple charge states. Although many experimental methods to study and explore point defects are available, techniques to explore the non-equilibrium dynamics of the charge states of…
Defects are a ubiquitous feature of ordered media. They have certain universal features, independent of the underlying physical system, reflecting their topological origins. While the topological properties of defects are robust, they…
Although the clean Si(001) and Ge(001) surfaces are very similar, experiments to date have shown that dimer-vacancy (DV) defects self-organize into vacancy lines (VLs) on Si(001), but not on Ge(001). In this paper, we perform…
CsPbI3 has been recognized as a promising candidate for optoelectronic device applications. To further improve the efficiency of the devices, it is imperative to better understand the surface properties of CsPbI3, which affect charge…
Chemical defects in polyethylene (PE) can deleteriously downgrade its electrical properties and performance. Although these defects usually leave spectroscopic signatures in terms of characteristic luminescence peaks, it is nontrivial to…
In this paper, we provide a comprehensive theoretical analysis of the electronic structure of InAs(111) surfaces with a special attention paid to the energy region close to the fundamental bandgap. Starting from the bulk electronic…
Imperfections in the crystal structure, such as point defects, can strongly modify the optical and transport properties of materials. Here, we study the effect of point defects on the optical and DC conductivities of single layers of…
We present a detailed first principles density functional theory study of intrinsic and extrinsic point defects in monolayer (ML) WSe2. Among the intrinsic point defects, Se vacancies (Sevac) have the lowest formation energy (disregarding…