Related papers: Computational Insights into Defect Induced Modulat…
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…
In 2015, a new two dimensional (2D) carbon allotrope, called phagraphene, was theoretically proposed. Based on this structure, we propose here a new boron nitride structure called phaBN. It is composed by three types of rings: pentagons,…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
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,…
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…
A new dislocation structure-square-octagon pair (4|8) is discovered in two-dimensional boron nitride (h-BN), via first-principles calculations. It has lower energy than corresponding pentagon-heptagon pairs (5|7), which contain unfavorable…
Radiative defects in hexagonal boron nitride (hBN) are active in a broad spectral range from deep ultraviolet to near-infrared wavelengths. Representatives of these defects act as bright single photon sources, spin-1 systems, and…
The 2D semiconducting transition metal dichalcogenides (e.g., WS2) host strong coupling between various degrees of freedom leading to potential applications in next-generation device applications including optoelectronics. Such applications…
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…
The electrical evaluation of the crystallinity of hexagonal boron nitride (h-BN) is still limited to the measurement of dielectric breakdown strength, in spite of its importance as the substrate for 2-dimensional van der Waals…
Hexagonal boron nitride is rapidly gaining interest as a platform for photonic quantum technologies, due to its two-dimensional nature and its ability to host defects deep within its large band gap that may act as room-temperature…
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…
Due to the wide range of possible applications, atomically thin two-dimensional heterostructures have attracted much attention. In this work, using first-principles calculations, we investigated the structural and electronic properties of…
Hexagonal boron nitride (hBN) spin defects off er transformative potential for quantum sensing through atomic-scale proximity to target samples, yet their performance is fundamentally limited by rapid coherence loss. While magnetic noise…
Nitrogen interstitials (N$_\mathrm{i}$) have the lowest formation energy among intrinsic defects of hexagonal boron nitride (hBN) under n-type and N-rich conditions. Using an optimized hybrid functional, which reproduces the gap and…
Quantum enhanced sensing exploits the coherent dynamics of two-level systems (TLSs) to achieve exceptional sensitivities and measurement precision that surpass classical detection limits. While platforms such as nitrogen vacancy centers in…
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…
Hexagonal boron nitride (hBN) has emerged as a significant material for quantum sensing, particularly due to its ability to host spin active defects, such as the negatively charged boron vacancy (V$_\mathrm{B}^-$ center). The optical…
The production of high-quality two-dimensional (2D) materials is essential for the ultimate performance of single layers and their hybrids. Hexagonal boron nitride (h-BN) is foreseen to become the key 2D hybrid and packaging material since…
Optically active defects in hexagonal boron nitride (hBN) are promising candidates for active components in emerging quantum technologies, such as single-photon emitters and spin centers. However, further progress in hBN-based quantum…