相关论文: Hybrid density functional study of optically activ…

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,…

Gallium arsenide (GaAs) doped with erbium (Er), a material of interest for optoelectronics and quantum information, has been studied for decades. Yet the formation of Er luminescence centers in the semiconductor host and their properties…

Defect physics of europium (Eu) doped GaN is investigated using first-principles hybrid density-functional defect calculations. This includes the interaction between the rare-earth dopant and native point defects (Ga and N vacancies) and…

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…

Rare-earth (RE) doped GaN is of interest for optoelectronics and spintronics and potentially for quantum applications. A fundamental understanding of the interaction between RE dopants and the semiconductor host is key to realizing the…

Zn in GaN forms an efficient radiative center and acts as a deep acceptor which can make the crystal insulating. Four different Zn-related centers have been by now identified, leading to light emission in the range between 1.8 eV and 2.9…

We use density functional theory (DFT) to explore the physical properties of an $Er_{ W}$ point defect in monolayer $WS_{ 2}$. Our calculations indicate that electrons localize at the dangling bonds associated with a tungsten vacancy…

We report direct evidence of two mechanisms responsible for the excitation of optically active Er3+ ions in GaN epilayers grown by metal-organic chemical vapor deposition. These mechanisms, resonant excitation via the higher-lying inner 4f…

Structure and energetics of rare-earth (RE) defects and luminescence of RE and related defects in zincblende zinc sulfide (ZnS) are investigated using hybrid density-functional defect calculations. We find that europium (Eu) is stable…

We report accurate energetics of defects introduced in GaN on doping with divalent metals, focussing on the technologically important case of Mg doping, using a model which takes into consideration both the effect of hole localisation and…

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…

We determine atomic and electronic structure, formation energy, stability and magnetic properties of native point defects, such as Gallium (Ga) and Nitrogen (N) vacancies in bulk and at non-polar (10$\overline{1}$0) surface of wurtzite…

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…

The excitation efficiency and external luminescence quantum efficiency of trivalent Eu3+ ions doped into gallium nitride (GaN) was studied under optical and electrical excitation. For small pump fluences it was found that the excitation of…

We measured the temperature dependence of photoluminescence involved with the metastability of unintentionally doped GaN. Reaction energy U of donor atom is 0.1eV and shallow donor is more stable than deep center. The impurity transition…

The chemical, structural, mechanical, and dynamical stabilities of the $\alpha$- and $\beta$-Ga$_2$O$_3$ are confirmed from respective negative formation energies, negative cohesive energies, favorable elastic constants, and positive phonon…

Rare-earth-doped nitride phosphors are promising materials for solid-state lighting and photonic applications due to their thermal stability, sharp emission lines, and strong UV-blue absorption. In this work, we present a first-principles…

We present a high-resolution photoluminescence study of Er-doped SiO2 sensitized with Si nanocrystals (Si NCs). Emission bands originating from recombination of excitons confined in Si NCs and of internal transitions within the 4f-electron…

The electronic structure and chemical bonding of wurtzite-GaN investigated by N 1s soft x-ray absorption spectroscopy and N K, Ga M1, and Ga M2,3 emission spectroscopy is compared to that of pure Ga. The measurements are interpreted by…

Density-functional studies of the electron states in the dilute magnetic semiconductor GaN:Mn reveal major differences for the case of the Mn impurity at the substitutional site Mn_Ga versus the interstitial site Mn_I. The splitting of the…