Related papers: First-Principles Exploration of Defect-Pairs in Ga…
Device based on GaN have great potential for high power switching applications due to its high breakdown field and high electron mobility. In this work, we present the device design of a vertical GaN-on-GaN PN power diode using high…
Determination of the chemical and spectroscopic natures of defects in materials such as hexagonal boron nitride (h-BN) remains a serious challenge for both experiment and theory. To establish basics needs for reliable calculations, we…
Two-dimensional (2D) nitride materials such as hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C$_3$N$_4$), and beryllonitrene (BeN$_4$) have emerged as promising candidates for next generation electronic, optoelectronic, and…
Gallium nitride (GaN) has emerged as an essential semiconductor material for energy-efficient lighting and electronic applications owing to its large direct bandgap of 3.4 eV. Present GaN/AlGaN heterostructures seemingly feature an…
The feedback from radio-loud active galactic nuclei (R-AGN) may help maintain low star formation (SF) rates in their early-type hosts, but the observational evidence for this mechanism has been inconclusive. We study systematic differences…
In this paper, we study the photoinduced switching of the nitrogen-vacancy (NV) center between two different charge states - negative (NV-) and neutral (NV0) at liquid helium temperature. The conversion of NV- to NV0 on a single defect is…
We have carried out ab initio electronic structure calculations on graphane (hydrogenated graphene) with single and double vacancy defects. Our analysis of the density of states reveal that such vacancies induce the mid gap states and…
The first principles calculations (GGA) have been applied to study the crystallographic defects in $\alpha$-PbO in order to understand an origin of $n$- and $p$-type conductivity in otherwise undoped $\alpha$-PbO. It was found that…
The integration of advanced optoelectronic properties in nanoscale devices of group III nitride can be realized by understanding the coupling of charge carriers with optical excitations in these nanostructures. The native defect induced…
Two-dimensional hexagonal boron nitride (hBN) has been known to host a variety of quantum emitters with properties suitable for a broad range of quantum photonic applications. Among them, the negatively charged boron vacancy (VB-) defect…
Optically active defects in hexagonal boron nitride (hBN) are promising candidates for active components in emerging quantum technologies, such as single-photon emitters and spin centers. However, further progress in hBN-based quantum…
Creating a good contact between electrodes and graphene nanoribbons (GNRs) has been a longstanding challenge in searching for the next GNR-based nanoelectronics. This quest requires the controlled fabrication of sub-20 nm metallic gaps, a…
The structure and properties of vacancies in a 2 nm Si nano-crystal are studied using a real space density functional theory/pseudopotential method. It is observed that a vacancy's electronic properties and energy of formation are directly…
AM CVn binaries are hydrogen deficient compact binaries with an orbital period in the 5-65 min range and are predicted to be strong sources of persistent gravitational wave radiation. Using Gaia Data Release 2, we present the parallaxes and…
Defects in 2D materials are becoming prominent candidates for quantum emitters and scalable optoelectronic applications. However, several physical properties that characterize their behavior, such as charged defect ionization energies, are…
The low symmetry of monoclinic $\beta$-Ga$_2$O$_3$ leads to elaborate intrinsic defects, such as Ga vacancies split amongst multiple lattice sites. These defects contribute to fast, anisotropic Ga diffusion, yet their complexity makes it…
Kinetics of vacancy defect in graphene drives structural modifications leading to disorder, multi-vacancy complex and edge reconstruction. Within the first-principles calculations, we study the dynamic Jahn-Teller distortion and diffusion…
The role of defects in van der Waals heterostructures made of graphene and hexagonal boron nitride (h-BN) is studied by a combination of ab initio and model calculations. Despite the weak van der Waals interaction between layers, defects…
Using hybrid density functional theory, we address point defects susceptible to cause charge compensation upon Mg doping of GaN. We determine the free energy of formation of the nitrogen vacancy and of several Mg-related defects. The…
The hot-wall metal-organic chemical vapor deposition (MOCVD), previously shown to enable superior III-nitride material quality and high performance devices, has been explored for Mg doping of GaN. We have investigated the Mg incorporation…