Related papers: Defect evolution and interplay in n-type InN
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…
Porous silicon, obtained by electrochemical etching, has been used as a substrate for the growth of nanoperforated Nb thin films. The films, deposited by UHV magnetron sputtering on the porous Si substrates, inherited their structure made…
Tuning of the electronic properties of pre-synthesized colloidal semiconductor nanocrystals (NCs) by doping plays a key role in the prospect of implementing them in printed electronics devices such as transistors, and photodetectors. While…
In this paper we examine the electronic and geometrical structure of impurity-vacancy complexes in Si and Ge. Already Watkins suggested that in Si the pairing of Sn with the vacancy produces a complex with the Sn-atom at the bond center and…
We present a study of NV absorption systems at 1.5 < z < 2.5 in the optical spectra of 19 QSOs. Our analysis includes both absorbers arising from the intergalactic medium as well as systems in the vicinity of the background quasar. We…
The stability of interfaces and the mechanisms of thin film growth on semiconductors are issues of central importance in electronic devices. These issues can only be understood through detailed study of the relevant microscopic processes.…
The signature of defects in the optical spectra of hexagonal boron nitride (BN) is investigated using many body perturbation theory. A single BN-sheet serves as a model for different layered BN- nanostructures and crystals. In the sheet we…
The electronic structure of the transparent semiconductor In2O3 has been studied by angle resolved photoemission spectroscopy upon deposition of metallic indium and also tin on the surface of the semiconductor. By deposition of metallic…
For the first time we have combined dispersion measures and emission measures towards 38 pulsars at KNOWN distances from which we derived the mean electron density in clouds, N_c, and their volume filling factor, F_v, averaged along the…
Creation of defect with predetermined optical, chemical and other characteristics is a powerful tool to enhance the functionalities of materials. Herewith, we utilize density functional theory to understand the microscopic mechanisms of…
The effects of high concentration of point defects in crystalline ZrSiO4 as originated by exposure to radiation, have been simulated using first principles density functional calculations. Structural relaxation and vibrational studies were…
Oxygen vacancies are often attributed to changes in the electronic transport for perovskite oxide materials (ABO$_3$). Here, we use density functional theory (DFT) coupled with non-equilibrium Green's functions (NEGF) to systematically…
In electron irradiated Ge$_{0.98}$Si$_{0.02}$, In-vacancy and In-interstitial complexes were observed in analogy with defects in pure Ge. Isochronal annealing measurements reveal that the temperature of dissociation of In-defect complexes…
P mono-doped and (P, N) co-doped ZnO are investigated by the first-principles calculations. It is found that substitutive P defect forms a deep acceptor level at O site (PO) and it behaves as a donor at Zn site (PZn), while interstitial P…
Although the spin properties of superficial shallow nitrogen-vacancy (NV) centers have been the subject of extensive scrutiny, considerably less attention has been devoted to studying the dynamics of NV charge conversion near the diamond…
Ge-on-Si structures in-situ doped with phosphorus or arsenic via metal organic chemical vapor deposition (MOCVD) were investigated. Surface roughness, strain, threading dislocation desnity, Si-Ge interdiffusion, dopant diffusion, and…
The n-type doping of Ge is a self-limiting process due to the formation of vacancy-donor complexes (DnV with n <= 4) that deactivate the donors. This work unambiguously demonstrates that the dissolution of the dominating P4V clusters in…
The epitaxial growth of the polar GaP(100) on the nonpolar Si(100) substrate suffers from inevitable defects at the antiphase domain boundaries, resulting from mono-atomic steps on the Si(100) surface. Stabilization of Si(100) substrate…
Instabilities of fluid-fluid interfaces are ubiquitous in passive soft matter. Adding activity to the interface or either fluid can dramatically change the stability of the interface. Using experiment and theory, we investigate 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…