Related papers: Computational study of defect complexes in $\beta$…
Recently, LiGa$_5$O$_8$ was identified as a cubic spinel type ultra-wide-band-gap semiconductor with a gap of about 5.36 eV and reported to be unintentionally p-type. Here we present first-principles calculations of the native defects and…
The native point defects are studied in LiGaO2 using hybrid functional calculations. We find that the relative energy of formation of the cation vacancies and the cation antisite defects depends strongly on the chemical potential…
Doping of the ultrawide band gap semicodnctor LiGaO$_2$ ($E_g=5.6$ eV) with N$_2$, NO and O$_2$ molecules placed in either Ga or Li-vacancies is studied using first-principles calculations. These molecular dopants are considered as…
LiGa$_5$O$_8$ in a spinel type structure has recently been claimed to be an unintentional p-type ultra-wide-band-gap oxide semiconductor. While previous computational work did not yet identify the origin of p-type doping and in fact…
Erbium (Er) doped GaN has been studied extensively for optoelectronic applications, yet its defect physics is still not well understood. In this work, we report a first-principles hybrid density functional study of the structure,…
The band structure of $\beta$-LiGaO$_2$ is calculated using the quasiparticle self-consistent QS$G\hat W$ method where the screened Coulomb interaction $\hat W$ is evaluated including electron-hole interaction ladder diagrams and $G$ is 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…
We report numerical and analytical studies of the donor-acceptor recombination in compensated semiconductors. Our calculations take into account random electric fields of charged impurities which are important in non zero compensation case.…
For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Since the latter scheme partially relieves the band gap problem, our study…
Understanding the unique properties of ultra-wide band gap semiconductors requires detailed information about the exact nature of point defects and their role in determining the properties. Here, we report the first direct microscopic…
Anatase TiO2 is an indirect band-gap material with large degree of sub-stoichiometry, selective excitation of its native defect reveals polychromatic emission in blue, green and red spectral regions due to self trapped excitons and…
Understanding native point defects is fundamental in order to comprehend the properties of TiO$_2$ anatase in technological applications. Several first-principles studies have been performed in order to investigate the defect chemistry of…
${\beta}$-LiGaO$_2$ with an orthorhombic wurtzite-derived structure is a candidate ultrawide direct-bandgap semiconductor. In this work, using the non-adiabatic Allen-Heine-Cardona approach, we investigate the bandgap renormalization…
We investigate the native point defects in the long-wavelength infrared (LWIR) detector material Hg$_{0.75}$Cd$_{0.25}$Te using a dielectric-dependent hybrid density functional combined with spin-orbit coupling. Characterizing these point…
Identification of complex defect has been a long-sought-after physics problem for controlling the defect population and engineering the useful properties in wide bandgap oxide semiconductors. Here we report a systematic study of (GaZn-VZn)-…
We present a theoretical study of broadening of defect luminescence bands due to vibronic coupling. Numerical proof is provided for the commonly used assumption that a multi-dimensional vibrational problem can be mapped onto an effective…
We present a detailed model study of exciton transfer processes in donor-bridge-acceptor (DBA) systems. Using a model which includes the intermolecular Coulomb interaction and the coupling to a dissipative environment we calculate the phase…
LiGa$_5$O$_8$ in the spinel type structure is investigated as a potential ultra-wide-band-gap semiconductor. The band structure is determined using the quasiparticle self-consistent $GW$ method and the optical properties are calculated at…
We studied the band gap of {\beta}-PtO2 using first-principles calculations based on density functional theory (DFT). The results are obtained within the framework of generalized gradient approximation (GGA), GGA+U, GW and the hybrid…
We present a systematic investigation of native point defects and oxygen impurities in GaAs using hybrid functional calculations. Defects are characterized by their structural, electronic, and optical properties. Under thermodynamic…