Related papers: Carbon and vacancy centers in hexagonal boron nitr…
We present an ab initio study on the structural and electronic distortions of modified graphene by creation of vacancies, inclusion of boron atoms, and the coexistence of both, by means of thermodynamics and band structure calculations. In…
The thickness and interfacial geometry of hexagonal boron nitride (hBN) films grown by chemical vapor deposition on polycrystalline nickel foils is studied using low-energy electron microscopy (LEEM). The reflectivity of the electrons,…
Imaging materials and inner structures with resolution below the diffraction limit has become of fundamental importance in recent years for a wide variety of applications. In this work, we report sub-diffractive internal structure diagnosis…
Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…
The two-dimensional semiconductor phosphorene has attracted extensive research interests for potential applications in optoelectronics, spintronics, catalysis, sensors, and energy conversion. To harness phosphorene's potential requires a…
Understanding interstitial segregation in chemically complex alloys requires accounting for chemical and structural heterogeneity of interfaces, motivating approaches that move beyond scalar descriptors to capture the full spatial and…
The effects of partial hydrogenation on the structure and electronic properties of boron nitride nanotubes are investigated via density functional theory calculations. We find that the structure of the nanotube may considerably deform…
Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…
Extensive photochemical and spectroscopic properties of the $V_B^-$ defect in hexagonal boron nitride are calculated, concluding that the observed photoemission associated with recently observed optically-detected magnetic resonance is most…
The carbon vacancy in $4H$-SiC is a powerful minority carrier recombination center and a major cause of degradation of SiC-based devices. Despite the extensiveness of the literature regarding the characterization and modeling of the defect,…
Two dimensional van der Waals crystals and their heterostructures provide an exciting alternative to bulk wide bandgap semiconductors as hosts of single photon emitters. Amongst different layered materials, bright and robust defect-based…
Lattice deformation is a powerful way to engineer the properties of two-dimensional (2D) materials, making their precise measurement an important challenge for both fundamental science and technological applications. Here, we demonstrate…
We present a systematic methodology for the accurate calculation of defect structures in supercells which we illustrate with a study of the neutral vacancy in silicon. This is a prototypical defect which has been studied extensively using…
The nitrogen-vacancy center in diamond is a promising candidate for realizing the spin qubits concept in quantum information. Even though this defect is known for a long time, its electronic structure and other properties have not yet been…
The Green functions play a big role in the calculation of the local density of states of the carbon nanostructures. We investigate their nature for the variously oriented and disclinated graphene-like surface. Next, we investigate the case…
The emerging interest in van der Waals heterostructures as new materials for opto-electronics and photonics poses questions about their stability and structure-property relations. In the framework of density-functional and many-body…
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…
The interlayer sliding energy landscape of hexagonal boron nitride (h-BN) is investigated via a van der Waals corrected density functional theory approach. It is found that the main role of the van der Waals forces is to "anchor" the layers…
The isotopic mass of constituent elements of materials has a well-known effect on the energy of vibrational modes. By means of monochromated scanning transmission electron microscopy we have experimentally studied the phonon bandstructure…
There is a growing interest in identifying the origin of single-photon emission in hexagonal boron nitride (hBN), with proposed candidates including boron and nitrogen vacancies as well as carbon substitutional dopants. Because photon…