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Heavy metal-free quantum-dot light-emitting devices (QD-LEDs) have demonstrated remarkable brightness, saturated color, and high efficiencies across a broad spectral range. However, in contrast to organic LEDs (OLEDs), QD-LED operational…
In this study, oxygen vacancies and adatoms have been considered on the surface of both hexagonal and triangular ZnO nanowires. Their effect on the electronic structure and optical spectra of the nanowires have been investigated using the…
Oxygen vacancies at the SnO2(110) and (101) surface and subsurface sites have been studied in the framework of density functional theory by using both all-electron Gaussian and pseudopotential plane-wave methods. The all-electron…
Quantum dot light-emitting diodes (QLEDs) are promising building blocks for prospective lighting and display applications. Despite the significant advancements achieved towards increasing the efficiency and brightness levels of QLEDs, the…
In the present work, we investigate oxygen vacancies (V$_\mathrm{O}$) in Co$_3$O$_4$, both in the bulk phase and under liquid-phase ethylene glycol oxidation, by combining theoretical and experimental techniques. Density functional theory…
Colloidal quantum dots (QDs) are promising emitters for electroluminescence devices (QD light-emitting-diodes, QLEDs). Though QDs have been synthesized with efficient and stable photoluminescence, inheriting their superior luminescence in…
Solution-processed light-emitting diodes (LEDs) are appealing for their potential in the low-cost fabrication of large-area devices. However, the limited performance of solution-processed blue LEDs, particularly their short operation…
We present a density-functional theory study of the effects of oxygen vacancies on the structural and electronic properties of vanadium dioxide (VO$_2$). Our motivation is the reported suppression of the metal-insulator transition by oxygen…
Quantum-dot light-emitting diodes (QLEDs) promise high-performance and cost-effective electroluminescent devices. However, shelf stability of QLEDs, a must for practical applications, is currently overlooked. Here we reveal that the…
We have determined the electronic and atomic structure of N doped TiO2 using a combination of hard x-ray photoelectron spectroscopy (HAXPES) and first- principles density functional theory calculations. Our results reveal that N doping of…
The optoelectronic properties induced by oxygen vacancy defects in MgO(111) monolayers have been studied using hybrid level of DFT method. HSE calculations shows significant reduction in electronic band gap of MgO monolayer as a result of…
We study from first principles the luminescence of Lu$_2$SiO$_5$:Ce$^{3+}$ (LSO:Ce), a scintillator widely used in medical imaging applications, and establish the crucial role of oxygen vacancies (V$_O$) in the generated spectrum. The…
Quasi-two-dimensional electron systems (q-2DES) are formed in various hetero-structures, including oxide interfaces. Oxygen vacancies (OVs) in oxides like $\mathrm{SrTiO_3}$ are known to produce electronic carriers. A novel way to produce…
Sodium cobaltate with high Na content is a promising thermoelectric material. It has recently been reported that oxygen vacancies can alter the material properties, reducing its figure of merit. However, experimental data concerning the…
Spatially indirect Type-II band alignment in magnetically-doped quantum dot (QD) structures provides unexplored opportunities to control the magnetic interaction between carrier wavefunction in the QD and magnetic impurities. Unlike the…
We present a comprehensive model to analyze, quantitatively, and predict the process of degradation of organic light-emitting diodes (OLEDs) considering all possible degradation mechanisms, i.e., polaron, exciton, exciton-polaron…
Oxygen vacancy (VO) is a common native point defects that plays crucial roles in determining the physical and chemical properties of metal oxides such as ZnO. However, fundamental understanding of VO is still very sparse. Specifically,…
Photoluminescence (PL) of Lu$_{2}$SiO$_{5}$ crystal and ceramics with a high concentration of oxygen vacancies (about ~0.5 at.%) is studied. Oxygen vacancies were created using two ways. The first method is a growth of crystal from the…
The influence of surface oxygen vacancies on the oxygen evolution reaction on bismuth vanadate is studied using hybrid density functional theory. Our findings reveal the thermodynamic instability of the neutral unionized defect (${\rm…
We propose and demonstrate a novel range of models to accurately determine the optical properties of nitrogen-free carbon quantum dots (CQDs) with ordered graphene layered structures. We confirm the results of our models against the full…