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We investigated the electronic and optical properties of bilayer AB stacked Boron and Nitrogen vacancies in hexagonal Boron Nitride (h-BN) using density functional theory (DFT). The density of states (DOS) and electronic band structure…

Hexagonal boron nitride (h-BN) is a promising material for implementation in spintronics due to a large band gap, low spin-orbit coupling, and a small lattice mismatch to graphene and to close-packed surfaces of fcc-Ni(111) and…

We show that carbon-doped hexagonal boron nitride (h-BN) has extraordinary properties with many possible applications. We demonstrate that the substitution-induced impurity states, associated with carbon atoms, and their interactions…

Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We search for low-energy defects by starting from an ensemble of…

Monolayer-thick hexagonal boron nitride (h-BN) is grown on graphene on SiC(0001), by exposure of the graphene to borazine, (BH)3(NH)3, at 1100 C. The h-BN films form ~2-micrometer size grains with a preferred orientation of 30 degrees…

Creation of defect with predetermined optical, chemical and other characteristics is a powerful tool to enhance the functionalities of materials. Herewith, we utilize density functional theory to understand the microscopic mechanisms of…

Atomic vacancy defects in single unit cell thick hexagonal boron nitride are of significant interest because of their photophysical properties, including single-photon emission, and promising applications in quantum communication and…

We carried out first-principles calculations within Density Functional Theory to investigate the structural, electronic and magnetic properties of boron-nitride (BN) honeycomb structure functionalized by adatom adsorption, as well as by the…

We theoretically study physical properties of the most promising color center candidates for the recently observed single-photon emissions in hexagonal boron nitride (h-BN) monolayers. Through our group theory analysis combined with density…

Although point defects in hexagonal boron nitride exhibiting single-photon emission attract considerable interest, a broader understanding of defect physics and chemistry in hBN remains limited, potentially hindering further development.…

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…

Defect states in 2D materials present many possible uses but both experimental and computational characterization of their spectroscopic properties is difficult. We provide and compare results from 13 DFT and ab initio computational methods…

Using density functional theory (DFT), we study charge transfer between hexagonal boron nitride (h-BN) point defects and graphene in h-BN/graphene heterostructures for a range of intrinsic defects -- nitrogen vacancy, boron vacancy,…

Hexagonal boron nitride (hBN) is a wide band gap material with both strong excitonic light emission in the ultraviolet and strong exciton-phonon coupling. Luminescence experiments performed on the recently synthesized monolayer form (m-hBN)…

Hexagonal boron nitride (hBN) is attracting a lot of attention in the last years, thanks to its many remarkable properties. These include the presence of single-photon emitters with superior optical properties, which make it an ideal…

Hexagonal boron nitride (h-BN) is a 2D, wide band-gap semiconductor that has recently been shown to display bright room-temperature emission in the visible region, sparking immense interest in the material for use in quantum applications.…

Hexagonal boron nitride (h-BN), a prevalent insulating crystal for dielectric and encapsulation layers in two-dimensional (2D) nanoelectronics and a structural material in 2D nanoelectromechanical systems (NEMS), has also rapidly emerged as…

Hexagonal boron nitride (h-BN) is a layered two-dimensional material with properties that make it promising as a dielectric in various applications. We report the growth of h-BN films on Ni foils from elemental B and N using molecular beam…

Two-dimensional hexagonal boron nitride offers intriguing opportunities for advanced studies of light-matter interaction at the nanoscale, specifically for realizations in quantum nanophotonics. Here, we demonstrate the engineering of…

Boron vacancies in hexagonal boron nitride (hBN) are among the most extensively studied optically active spin defects in van der Waals crystals, due to their promising potential to develop two-dimensional (2D) quantum sensors. In this…