Related papers: Quantitative Modeling of Point Defects in $\beta$-…
Point defects in crystalline materials often occur in multiple charge states. Although many experimental methods to study and explore point defects are available, techniques to explore the non-equilibrium dynamics of the charge states of…
The electrical and optical properties of semiconductor materials are profoundly influenced by the atomic configurations and concentrations of intrinsic defects. This influence is particularly significant in the case of $\beta$-$\rm…
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…
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…
Point defects are responsible for a wide range of optoelectronic properties in materials, making it crucial to engineer their concentrations for novel materials design. However, considering the plethora of defects in co-doped semiconducting…
Radiation-induced crystal lattice damage and its recovery in wide bandgap oxides, in particular beta-gallium oxide (beta-Ga2O3), is a complex process. This paper presents the first study on the process of the defects accumulation in…
The formation and electronic properties of nitrogen-related defect complexes in $\beta-Ga_2O_3$ are investigated using first-principles calculations. Starting from the energetically favorable $N_{i9}-N_{OI}$ configuration, nitrogen atoms…
Making use of the energetics and equations of state of defective uranium dioxide that calculated with first-principles method, we demonstrate a possibility of constraining the formation energy of point defects by measuring the transition…
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…
Ultrawide bandgap semiconductor $\beta$-Ga2O3 holds extensive potential for applications in high-radiation environments. One of the primary challenges in its practical application is unveiling the mechanisms of surface irradiation damage…
Ga2O3 is being actively explored for high-power and high-temperature electronics, deep-ultraviolet optoelectronics, and other applications. Efficient n-type doping of Ga2O3 has been achieved, but p-type doping faces fundamental obstacles…
Crystal defects crucially influence the properties of crystalline materials and have been extensively studied. Even for the simplest type of defect - the point defect - however, basic properties such as their diffusive behavior, and their…
The point defect thermodynamics in a general family of binary compounds, including B2 compounds as a specific representative, are classified by way of two non-trivial energy parameters. The scheme is applied to published ab initio defect…
From a process development perspective, diamond growth via chemical vapor deposition has made significant strides. However, challenges persist in achieving high quality and large-area material production. These difficulties include…
This study focuses on developing precise machine learning (ML) regression models for predicting energy bandgap values based on chemical compositions and crystal structures. The primary aim is to match the accuracy of predictions derived…
First-principles calculations are employed to explore avenues to increase the N\'eel temperature ($T_{\mathrm{N}}$) of the magnetoelectric antiferromagnet Cr$_2$O$_3$ through doping. Employing the hybrid functional method, we calculate the…
State-of-the-art industrial semiconductor device modeling is based on highly efficient Drift-Diffusion (DD) models that include some quantum corrections for nanodevices. In contrast, latest academic quantum transport models are based on the…
Recent advances in materials informatics have expanded the number of synthesizable materials. However, screening promising candidates, such as semiconductors, based on defect properties remains challenging. This is primarily due to the lack…
Charge carrier concentrations in acceptor-doped proton-conducting perovskites are to a large extent determined by the hydration and oxidation of oxygen vacancies, which introduce protons and holes, respectively. First-principles modeling of…
The ultrawide-bandgap semiconductor $\beta$-Ga2O3 holds exceptional promise for next-generation power electronics and deep-ultraviolet optoelectronics, yet its widespread application is hindered by the lack of cost-effective, high-quality…