相关论文: Substitutional Si impurities in monolayer hexagona…
Two-dimensional (2D) hexagonal boron nitride (hBN) is a wide-bandgap van der Waals crystal with a unique combination of properties, including exceptional strength, large oxidation resistance at high temperatures and optical functionalities.…
We perform the first-principles many-body GW and Bethe-Salpeter equation (BSE) calculations on the two-dimensional hexagonal boron nitride (2D-hBN) to explore the effects of opposite atoms on the electronic structure and linear one-photon…
Quasi free standing monolayer graphene (QFMLG) grown on SiC by selective Si evaporation from the Si-rich SiC(0001) face and H intercalation displays irregularities in STM and AFM analysis, appearing as localized features, which we…
We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…
We use first-principle density functional theory (DFT) to study the transport properties of single and double barrier heterostructures realized by stacking multilayer h-BN or BC$_{2}$N, and graphene films between graphite leads. The…
Newly discovered van der Waals materials like MoS$_2$, WSe$_2$, hexagonal boron nitride (h-BN), and recently $\mathrm{C}_2\mathrm{N}$ have sparked intensive research to unveil the quantum behavior associated with their 2D structure. Of…
Highly correlated orbitals coupled with phonons in two-dimension are identified for paramagnetic and optically active boron vacancy in hexagonal boron nitride by first principles methods which are responsible for recently observed optically…
Graphene/hexagonal boron nitride (G/$h$-BN) heterostructures offer an excellent platform for developing nanoelectronic devices and for exploring correlated states in graphene under modulation by a periodic superlattice potential. Here, we…
Optically-active spin defects in hexagonal boron nitride (hBN) are promising quantum systems for the design of two-dimensional quantum sensing units offering optimal proximity to the sample being probed. In this work, we first demonstrate…
Van der Waals structures present a unique opportunity for tailoring material interfaces and integrating photonic functionalities. By precisely manipulating the twist angle and stacking sequences, it is possible to elegantly tune and…
Crystal defects in the two-dimensional insulator hexagonal boron nitride (hBN) can host localised electronic states that are candidates for applications in quantum technology, yet the precise chemical and structural nature of the defects…
Using density functional theory calculations, we have examined the structural stability, electronic, magnetic and optical properties of rectangular shaped quantum dots (QDs) of graphene (G), Boron Nitride (BN) and their hybrids. Different…
We explore the possibility and potential benefit of rolling a Si2BN sheet into single-walled nanotubes (NTs). Using density functional theory (DFT), we consider both structural stability and the impact on the nature of chemical bonding and…
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 current rechargeable battery technologies have a failure in their performance at high pressure and temperature. In this article, we have brought theoretical insights on using boron nitride flakes as a protecting layer for a lithium-ion…
A new interlayer force-field for layered hexagonal boron nitride (h-BN) based structures is presented. The force-field contains three terms representing the interlayer attraction due to dispersive interactions, repulsion due to anisotropic…
Defect color centers in hexagonal boron nitride (hBN) have gained significant interest as single-photon emitters and spin qubits for applications in a wide range of quantum technologies. As the integration of these solid-state quantum…
Van der Waals heterostructures are at the forefront in materials heterostructure engineering, offering the ultimate control in layer selectivity and capability to combine virtually any material. Hexagonal boron nitride (hBN), the most…
There is a large discrepancy between the experimental observations and the theoretical predictions in the morphology of hexagonal boron nitride (h-BN) nanosheets. Theoretically-predicted hexagons terminated by armchair edges are not…
We use density functional theory based first-principles methods to study the magnetism in a 2D hexagonal BN sheet induced by the different concentrations of oxygen and silicon atoms substituting for nitrogen (O$_\mathrm{N}$) and boron…