Related papers: Convergence of defect energetics calculations
Hexagonal boron nitride (hBN) regains interest as a strategic component in graphene engineering and in van der Waals heterostructures built with two dimensional materials. It is crucial then, to handle reliable characterization techniques…
Negatively charged boron vacancy ($\mathrm{V_B^-}$) in hexagonal boron nitride (hBN) is the most extensively studied room-temperature quantum spin system in two-dimensional (2D) materials. Nevertheless, the current effective readout of…
Single photon emitters in two-dimensional (2D) hexagonal boron nitride (hBN) are promising solid-state quantum emitters for photonic applications and quantum networks. Despite their favorable properties, much is still unknown about their…
Principal characteristics of interlayer interaction and relative motion of hexagonal boron nitride (h-BN) layers are investigated by the first-principles method taking into account van der Waals interactions. Dependences of the interlayer…
Tetravacancies in monolayer hexagonal boron nitride (hBN) with consistent edge termination (boron or nitrogen) form triangular nanopores with electrostatic potentials that can be leveraged for applications such as selective ion transport…
Optically active spin defects in solids are leading candidates for quantum sensing and quantum networking. Recently, single spin defects were discovered in hexagonal boron nitride (hBN), a layered van der Waals (vdW) material. Due to its…
The integration of membranes into optical resonators plays a key role in a variety of applications, including optomechanics. If such membranes host atom-like systems, ideally with access to spin states, new roads in quantum photonics and…
The formation energies and transition energy levels of native defects in hexagonal BN have been studied by first-principles calculations based on hybrid density functional theory (DFT) together with an empirical dispersion correction of…
Folded regions are commonly encountered in a number of hexagonal boron nitride (h-BN) based bulk and nanostructured materials. Two types of structural modifications occur in folded h-BN layers: local curvature at the folded edges and…
Optically active defects in solids with accessible spin states are promising candidates for solid state quantum information and sensing applications. To employ these defects as quantum building blocks, coherent manipulation of their spin…
Modification of graphene to open a robust gap in its electronic spectrum is essential for its use in field effect transistors and photochemistry applications. Inspired by recent experimental success in the preparation of homogeneous alloys…
Interconnect materials with ultralow dielectric constant, and good thermal and mechanical properties are crucial for the further miniaturization of electronic devices. Recently, it has been demonstrated that ultrathin amorphous boron…
Among two-dimensional atomic crystals, hexagonal boron nitride (hBN) is one of the most remarkable materials to fabricate heterostructures revealing unusual properties. We perform first-principles calculations to determine whether…
Using molecular dynamics simulations and the ReaxFF force field, we studied a composite based on cubic (c-BN) and hexagonal (h-BN) boron nitride subjected to different temperatures to verify the possibility of a c-BN to h-BN phase…
Optically addressable spins in materials are important platforms for quantum technologies, such as repeaters and sensors. Identification of such systems in two-dimensional (2d) layered materials offers advantages over their bulk…
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…
Controlling the spatial incorporation of carbon into hexagonal boron nitride (hBN) is essential for engineering optically active defects, yet existing approaches lack nanoscale precision and control over the carbon supply. Here, we…
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…
Hexagonal boron nitride (hBN) holds promise as a solid state, van der Waals host of single photon emitters for on-chip quantum photonics. The B-centre defect emitting at 436 nm is particularly compelling as it can be generated by electron…
Spin defects in semiconductors are widely investigated for various applications in quantum sensing. Conventional host materials such as diamond and hexagonal boron nitride (hBN) provide bulk or low-dimensional platforms for optically…