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Hybrid functional calculations are presented for defects in LiGaO$_2$ with the fraction of non-local exchange adjusted to reproduce the recently reported exciton gap of 6.0 eV. We study how the defect transition levels of the main native…
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 inert two-Higgs doublet model (IDM) is a compelling framework for weakly interacting massive particles (WIMPs) linked to electroweak symmetry breaking. It can account for both the Galactic Center gamma-ray excess (GCE) and the AMS-02…
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…
We study the stability and electronic properties of intrinsic point defects, vacancy and self-interstitial, in mono- and bi-layer phosphorene. We calculate the formation energies, quasiparticle defect states and charge transition levels…
The development of defect populations after proton irradiation of n-type 4H-SiC and subsequent annealing experiments is studied by means of deep level transient (DLTS) and photoluminescence (PL) spectroscopy. A comprehensive model is…
Hexagonal diamond (HD), an exotic carbon allotrope recently synthesized in bulk form, exhibits superior mechanical properties compared to cubic diamond (CD) and holds promise for advanced industrial and quantum applications. Using…
Monolayer hexagonal boron nitride (hBN) has recently become the focus of intense research as a material to host quantum emitters. Although it is well known that such emission is associated with point defects, so far no conclusive…
Understanding and controlling native defects is essential for unlocking the full potential of two-dimensional magnetic semiconductors. Here, angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations are used to…
The principal obstacle to long-time operation of silicon detectors at the highest energies in the next generation of experiments arises from bulk displacement damage which causes significant degradation of their macroscopic properties. The…
The formation energies and transition energy levels of native defects in hexagonal BN have been studied by first-principles calculations based on hybrid density functional theory (DFT) together with an empirical dispersion correction of…
Defects in crystals can have a transformative effect on the properties and functionalities of solid-state systems. Dopants in semiconductors are core components in electronic and optoelectronic devices. The control of single color centers…
A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…
A density functional study is presented of the interstitial Zn$_i$, Ge$_i$, and N$_i$ in ZnGeN$_2$. Corrections to the band gap are included by means of the LDA+U method. The Zn and Ge interstitials are both found to strongly prefer the…
Boron-doped silicon detectors used in high radiation environments like the future HL-LHC show a degradation in device performance due to the radiation induced deactivation of the active boron dopant. This effect, known as the so-called…
Deep defects in silicon carbide (SiC) possess atom-like electronic, spin and optical properties, making them ideal for quantum-computing and -sensing applications. In these applications, deep defects are often placed within fabricated…
Future hadron collider experiments will require sensing materials that withstand stronger radiation fields. Therefore, either a frequent replacement of detectors, a significant increase in radiation hardness of Silicon, or a shift to…
In materials science, point defects play a crucial role in materials properties. This is particularly well known for the wide band gap insulators where the defect formation/compensation determines the equilibrium Fermi level and generally…
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…