Related papers: Ab initio shallow acceptor levels in gallium nitri…
Thermal decomposition of wurtzite (0001)-oriented GaN was analyzed: in vacuum, under active N exposure, and during growth by rf-plasma assisted molecular beam epitaxy. The GaN decomposition rate was determined by measurements of the Ga…
Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…
We present a comprehensive computational study of the electronic, thermal, and thermoelectric (TE) properties of gallium nitride nanowires (NWs) over a wide range of thicknesses (3--9 nm), doping densities ($10^{18}$--$10^{20}$ cm$^{-3}$),…
Gallium nitride (GaN) has emerged as an essential semiconductor material for energy-efficient lighting and electronic applications owing to its large direct bandgap of 3.4 eV. Present GaN/AlGaN heterostructures seemingly feature an…
This work presents an in-depth investigation of the properties of complexes composed of hydrogen, silicon or oxygen with carbon, which are major unintentional impurities in undoped GaN. This manuscript is a complement to our previous work…
Rocksalt ScN is a semiconductor with a small lattice mismatch to wurtzite GaN. Within the modern theory of polarization, ScN has a nonvanishing formal polarization along the [111] direction. As a result, we demonstrate that an interface…
The structural and optical properties of 3 different kinds of GaAs nanowires with 100% zinc-blende structure and with an average of 30% and 70% wurtzite are presented. A variety of shorter and longer segments of zinc-blende or wurtzite…
Various forms of carbon based complexes in GaN are studied with first-principles calculations employing Heyd-Scuseria-Ernzerhof hybrid functional within the framework of density functional theory. We consider carbon complexes made of the…
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…
The minimum energy paths for the migration of interstitial Mg in wurtzite GaN are studied through density functional calculations. The study also comprises Li, Na, and Be dopants to examine the dependence on size and charge of the dopant…
Using ab initio methods based on the density functional theory, we investigate the segregation and formation energies for various dopants (Si, Be, Zn, Sn), commonly used to obtain p- or ntype conductivity in GaAs and InAs nanowires. The…
We investigate thermodynamic and electronic properties of group IV (C, Si, Ge, Sn) and group VI (O, S, Se, Te) impurities as well as P and H in aluminum antimonide (AlSb) using first-principles calculations. To this end, we compute the…
We have undertaken a study of diluted magnetic semiconductors $Ga_{1-x}Mn_{x}N$ and $Ga_{1-x}Cr_{x}N$ with $x=0.0625, 0.125$, using the all electron linearized augmented plane wave method (LAPW) for different configurations of Mn as well as…
We utilize a single atom substitution technique with spectroscopic imaging in a scanning tunneling microscope (STM) to visualize the anisotropic spatial structure of magnetic and non-magnetic transition metal acceptor states in the GaAs…
Achieving high crystalline quality Ge$_{1-x}$Sn$_{x}$ semiconductors at Sn content exceeding 10\% is quintessential to implementing the long sought-after silicon-compatible mid-infrared photonics. Herein, by using sub-20 nm Ge nanowires as…
We study the adsorption behavior of Ga on (0001) GaN surfaces combining experimental specular reflection high-energy electron diffraction with theoretical investigations in the framework of a kinetic model for adsorption and ab initio…
$\beta$-Ga$_2$O$_3$ is a leading ultra-wide band gap semiconductor, but its performance depends on precise control over dopant incorporation and stability. In this work, we use first-principles calculations to systematically assess the…
We have evaluated the density of interface trap states (Dit) at the surface of a GaN/AlGaN/GaN heterojunction by the previously described gated van der Pauw experiments, as well as by a UV assisted gated van der Pauw method, described in…
In this paper some specific issues related to point defects in GaAs nanowires are addressed with the help of density functional theory calculations. These issues mainly arise from the growth of nanowires under conditions different from…
First-principles calculations based on density functional theory have been carried out to understand the mechanism of fabricating As-doped p-type ZnO semiconductors. It has been confirmed that AsZn-2VZn complex is the most plausible…