相关论文: First-Principles Exploration of Defect-Pairs in Ga…

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…

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…

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…

Scaling wide-band-gap semiconductors to the ultrathin limit offers a transformative pathway for power electronics, with gallium nitride (GaN) representing a cornerstone material in this class. However, the operational resilience and…

Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…

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…

Simulations of defects in paramagnetic materials at high temperature constitute a formidable challenge to solid state theory due to the interaction of magnetic disorder, vibrations, and structural relaxations. CrN is a material where these…

V-pit-defects in GaN-based light-emitting diodes induced by dislocations are considered beneficial to electroluminescence because they relax the strain in InGaN quantum wells and also enhance the hole lateral injection through sidewall of…

Results from hybrid density functional theory calculations on the thermodynamic stability and optical properties of the Zn vacancy ($V_{\text{Zn}}$) complexed with common donor impurities in ZnO are reported. Complexing $V_{\text{Zn}}$ with…

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…

Using hybrid density functional theory, we investigated formation energies and transition energies of possible donor-like defects in GaInO3, with the aim of exploring the sources of the experimentally observed n-type conductivity in this…

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…

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…

Investigation of charged defects is necessary to understand the properties of semiconductors. While density functional theory calculations can accurately describe the relevant physical quantities, these calculations increase the…

In this work, doping-defect interactions relevant to self-compensation in p-type GaN were investigated using atom probe tomography. The 3D visualization of ion distribution revealed the formation of spherical Mg-rich clusters and the…

Point defects in semiconductors are becoming central to quantum technologies. They can be used as spin qubits interfacing with photons, which are fundamental for building quantum networks. Currently, the most prominent quantum defect in…

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…

Due to the wide range of possible applications, atomically thin two-dimensional heterostructures have attracted much attention. In this work, using first-principles calculations, we investigated the structural and electronic properties of…

In this paper, we present the effects of high-energy Ni++ ion irradiation on the structural and optical properties of GaN films. Three different irradiation doses of 1013, 1014, and 1015 ions/cm2 were used while keeping the ion energy at…

We present a first-principles study of the migration and recombination of edge defects (carbon adatom and/or vacancy) and their influence on electrical conductance in zigzag graphene nanoribbons (ZGNRs). It is found that at room…