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

The negatively charged nitrogen-vacancy defect (NV)$^-$ in diamond has attracted much attention in recent years in qubit and biological applications. The negative charge is donated from nearby nitrogen donors that could limit or stem the…

Engineering single atomic defects into wide bandgap materials has become an attractive field in recent years due to emerging applications such as solid-state quantum bits and sensors. The simplest atomic-scale defect is the lattice vacancy…

The purity of graphene samples is of crucial importance for their experimental and practical use. In this regard, the detection of the defects is of direct relevance. Here, we show that structural defects in graphene samples give rise to…

Void defect is a possible origin of ferromagnetic like feature of pure carbon material. Applying density functional theory to void defect induced graphene nano ribbon (GNR), a detailed relationship between multiple spin state and structure…

The basic properties of point defects (atomic geometry, the position of charge-transfer levels, and formation energies) on the (110) surface of GaAs, GaP, and InP have been calculated employing density-functional theory. Based on these…

The recent progress in formation of two-dimensional (2D) GaN by a migration-enhanced encapsulated technique opens up new possibilities for group III-V 2D semiconductors with a band gap within the visible energy spectrum. Using…

Since advanced Silicon-based device components are moderately chemically tunable, doped graphene has emerged as a promising candidate to replace this semiconducting material in flexible miniaturized electronic devices. Indeed, heteroatom…

GaN/AlN nanowire heterostructures can display photoluminescence (PL) decay times on the order of microseconds that persist up to room temperature. Doping the GaN nanodisk insertions with Ge can reduce these PL decay times by two orders of…

The Zeeman splitting of the donor spectra in cubic- and hexagonal-GaN are studied using an effective mass theory approach. Soft-core pseudopotentials were used to describe the chemical shift of the different substitutional dopants. The…

Bottom-up synthesis from molecular precursors is a powerful route for the creation of novel synthetic carbon-based low-dimensional materials, such as planar carbon lattices. The wealth of conceivable precursor molecules introduces a…

We studied native point defects in CaS by DFT+ Hubbard U method. The effect of the localization of the d orbitals of Ca pseudopotential has been included. The Hubbard U corrected d-orbital for Ca sites are playing a role assisting the…

First principles calculations have given a new insight into the energies of point defects in many different materials, information which cannot be readily obtained from experiment. Most such calculation are done at zero Kelvin, with the…

We report here a reexamination of the static properties of vacancies in GaAs by means of first-principles density-functional calculations using localized basis sets. Our calculated formation energies yields results that are in good…

In this paper some specific issues related to point defects in GaAs nanowires are addressed with the help of density functional theory calculations. These issues mainly arise from the growth of nanowires under conditions different from…

Chemical nature of point defects, their segregation, cluster or complex formation in ZnO is an important area of investigation. In this report, 1.2 MeV Ar ion beam is used to incorporate defects in granular ZnO. Evolution of defective state…

We observe unusually narrow donor-bound exciton transitions (0.4 meV) in the photoluminescence spectra of GaN nanowire ensembles grown on Si(111) substrates at very high (> 850 degrees Celsius) temperatures. The spectra of these samples…

We present a sample of 706, $z < 1.5$ active galactic nuclei (AGNs) selected from optical photometric variability in three of the Dark Energy Survey (DES) deep fields (E2, C3, and X3) over an area of 4.64 deg$^2$. We construct light curves…

Achieving efficient n-type doping in AlN, a representative ultrawide bandgap (UWBG) semiconductor, remains a longstanding challenge that limits its application in high-power electronics and deep-ultraviolet optoelectronics. Conventional…

Using first principle electronic structure calculations we investigated the role of substitutional doping of B,N,P,Al and vacancies (${\cal V}$) in diamond (X$_{\alpha}$C$_{1-\alpha}$). In the heavy doping regime, at about $\sim 1-6%$…

We present a study of the charge state conversion of single nitrogen-vacancy (NV) defects hosted in nanodiamonds (NDs). We first show that the proportion of negatively-charged NV$^{-}$ defects, with respect to its neutral counterpart…