Related papers: Defect Modulated Band Modification in Ion Implante…
We report very large bandgap enhancement in SrTiO3 (STO) films (fabricated by pulsed laser deposition below 800 {\deg}C), which can be up to 20% greater than the bulk value, depending on the deposition temperature. The origin is…
Defects in the rutile TiO${}_2$ structures have been extensively studied, but the intrinsic defects of the oxygen deficient Ti${}_n$O${}_{2n-1}$ phases have not been given the same amount of consideration. Those structures, known as…
Electrically-active defects have a significant impact on the performance of electronic devices based on wide band-gap materials such as diamond. This issue is ubiquitous in diamond science and technology, since the presence of charge traps…
The results of first principles electronic structure calculations for the metallic rutile and the insulating monoclinic M1 phase of vanadium dioxide are presented. In addition, the insulating M2 phase is investigated for the first time. The…
This study investigates the novelty of the crystalline and electronic structure of (Mg,Ti)-doped ZnO and the co-doped Zn1-x-yMgxTiyO structures using Gaussian and plane-wave basis sets, as implemented in the CP2K code. The goal of…
The influence of vacancies and interstitial atoms on magnetism in Pu has been considered in frames of the Density Functional Theory (DFT). The relaxation of crystal structure arising due to different types of defects was calculated using…
The employment of magneto-optical materials to fabricate photonic crystals gives the unique opportunity to achieve optical tuning by applying a magnetic field. In this study we have simulated the transmission spectrum of a microcavity in…
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 an in-situ counted ion implantation experiment reducing the error on the ion number to 5 % enabling the fabrication of high-yield single photon emitter devices in wide bandgap semiconductors for quantum applications. Typical…
Even the best quality 2D materials have non-negligible concentrations of vacancies and impurities. It is critical to understand and quantify how defects change intrinsic properties, and use this knowledge to generate functionality. This…
Defects can strongly influence the electronic, optical and mechanical properties of 2D materials, making defect stability under different thermodynamic conditions crucial for material-property engineering. In this paper, we present an…
Following recently published study of Prezhdo and coworkers (JPC Letters, 2014, 5, 4129-4133), we report a systematic investigation of how monovalent and divalent ions influence valence electronic structure of graphene. Pure density…
Nitrogen-Vacancy (NV) centers in diamond are promising systems for quantum technologies, including quantum metrology and sensing. A promising strategy for the achievement of high sensitivity to external fields relies on the exploitation of…
The systematic underestimation of band gaps is one of the most fundamental challenges in semilocal density functional theory (DFT). In addition to hindering the application of DFT to predicting electronic properties, the band gap problem is…
In solid-state physics/chemistry, a precise understanding of defect formation and its impact on the electronic properties of wide-bandgap insulators is a cornerstone of modern semiconductor technology. However, complexities arise in the…
Optically active quantum defects play an important role in quantum sensing, computing, and communication. The electronic structure and the single-particle energy levels of these quantum defects in the semiconducting host have been used to…
Charge traps in the semiconductor bulk (bulk charge traps) make it difficult to predict the electric field within wide-bandgap semiconductors. The issue is the daunting number of bulk charge-trap candidates which means the treatment of bulk…
One of the most appealing aspects of photonic crystal structures is the photonic bandgap created in structures with sufficiently high dielectric contrasts between constituent materials. Understanding how specific photonic crystal structures…
Crystal defects, traditionally viewed as detrimental, are now being explored for quantum technology applications. This study focuses on stacking faults in silicon and germanium, forming hexagonal inclusions within the cubic crystal and…
Two occupied native defect bands are detected in pure HfO2, with one located in the middle of the band gap and the other slightly above the valence band maximum. The investigation on the electronic structures of hafnium aluminate thin films…