Related papers: Native point defects in few-layer phosphorene

Semiconducting oxides possess a variety of intriguing electronic, optical, and magnetic properties, and native defects play a crucial role in these systems. In this study, we study the influence of native defects on these properties of…

We discuss the applicability of the pseudopotential-like self-interaction correction (pSIC) to the study of defect energetics and electronic structure of In2O3. Our results predict that substitutional (at oxygen sites) and interstitial (at…

We report first principle calculations of electronic and mechanical properties of few-layer borophene with the inclusion of interlayer van der Waals (vdW) interaction. The anisotropic metallic behaviors are preserved from monolayer to…

Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…

Thin layers of black phosphorus have recently raised interest for their two-dimensional (2D) semiconducting properties, such as tunable direct bandgap and high carrier mobilities. This lamellar crystal of P atoms stacked together by weak…

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…

Defects are inevitably present in materials and always can affect their properties. Here, first-principles calculations are performed to systematically study the stability, structural and electronic properties of ten kinds of point defects…

Twisted stacked few layer black phosphorus heterostructures were successfully fabricated in this work. Abnormal blue shifts in their Ag1 and Ag2 Raman peaks and unique optical reflections were observed in these samples. The phonon behavior…

The semiconducting behaviour and optoelectronic response of gallium nitride is governed by point defect processes, which, despite many years of research, remain poorly understood. The key difficulty in the description of the dominant…

Due to the relatively low formation energies and highly mobile characteristics of atomic vacancies in phosphorene, understanding their evolutions becomes crucial for its structural integrity, chemical activities and applications. Herein, by…

We perform ab initio calculations, based on density functional theory, of substitutional and vacancy defects in the monoclinic hafnium oxide (m-HfO2) and alpha-quartz (SiO2). The neutral oxygen vacancies and substitutional Si and Hf defects…

Using density functional tight-binding theory, we investigated the elastic properties and deformation and failure behaviors of pristine and defective carbon-phosphide (CP) monolayers subjected to uniform uniaxial tensile strain along…

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 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…

In this work an overall electronic structure including the position and formation energies of various intrinsic defects are computed for anatase using Density Functional Theory aided by Hubbard correction (DFT+U). The intrinsic point…

We have used tight-binding molecular-dynamics simulations to investigate the role of point defects (vacancies and interstitials) on structural relaxation in amorphous silicon. Our calculations give unambiguous evidence that point defects…

Point defects in the binary group-IV monochalcogenide monolayers of SnS, SnSe, GeS, GeSe are investigated using density-functional-theory calculations. Several stable configurations are found for oxygen defects, however we give evidence…

Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz…

The presence of finite bandgap and high mobility in semiconductor few-layer black phosphorus offers an attractive prospect for using this material in future two-dimensional electronic devices. Here we demonstrate for the first time fully…

Lattices with a basis can host crystallographic defects which share the same topological charge (e.g.~the Burgers vector $\vec b$ of a dislocation) but differ in their microscopic structure of the core. We demonstrate that in insulators…