相关论文: Carbon and vacancy centers in hexagonal boron nitr…

We study defect energy levels in hexagonal boron-nitride with varying number of layers using a fragment many-body $GW$ formalism, taking as examples the paradigmatic carbon-dimer and $C_BV_N$ defects. We show that a single layer can be…

We present theoretical studies of morphology, stability, and electronic structure of monolayer hexagonal CBN alloys with rich content of h-BN and carbon concentration not exceeding 50 %. Our studies are based on the bond order type of the…

High entropy metal nitrides are an important material class in a variety of applications, and the role of nitrogen vacancies is of great importance for understanding their stability and mechanical properties. We study six different high…

Defects in hexagonal boron nitride (hBN) exhibit single-photon emission (SPE) and are thus attracting broad interest as platforms for quantum information and spintronic applications. However, the atomic structure and the specific impact of…

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…

Phonon-assisted luminescence is a key property of defect centers in semiconductors, and can be measured to perform the readout of the information stored in a quantum bit, or to detect temperature variations. The investigation of…

Topological defects, such as Stone-Wales defects and grain boundaries, are common in 2D materials. In this study, we investigate the intricate interplay of topological defects and carbon contamination in hexagonal boron nitride revealing an…

Atomically thin two-dimensional (2D) hexagonal boron nitride (hBN) has emerged as an essential material for the encapsulation layer in van der Waals heterostructures and efficient deep ultra-violet optoelectronics. This is primarily due to…

We show that electron correlations control the photophysics of defects in SiC through both renormalization of the quasiparticle bandstructure and exciton effects. We consider the carbon vacancy, which is a well-identified defect with two…

We performed calculations of electronic, optical and transport properties of graphene on hBN with realistic moir\'e patterns. The latter are produced by structural relaxation using a fully atomistic model. This relaxation turns out to be…

Single layer core/shell structures consisting of graphene as core and hexagonal boron nitride as shell are studied using first-principles plane wave method within density functional theory. Electronic energy level structure is analysed as a…

We examine the effect of a hexagonal boron nitride (hBN) substrate on electron transport through graphene nanojunctions just before gap formation. Junctions in vacuum and on hBN are formed using classical molecular dynamics to create…

Optical quantum technologies promise to revolutionize today's information processing and sensors. Crucial to many quantum applications are efficient sources of pure single photons. For a quantum emitter to be used in such application, or…

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…

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…

Spin defects in van der Waals materials offer a promising platform for advancing quantum technologies. Here, we propose and demonstrate a powerful technique based on isotope engineering of host materials to significantly enhance the…

Optically addressable spin defects in hexagonal boron nitride hold promise for room-temperature quantum technologies, but their microscopic identities remain largely unknown. Using first principles calculations, we show that coupled spin…

Hexagonal boron nitride sheets have been noted especially for their enhanced properties as substrates for sp2 carbon-based nanodevices. To evaluate whether such enhanced properties would remain under various realistic conditions, we…

The negatively charged boron vacancy (VB-) in hexagonal boron nitride (hBN) has been extensively investigated as it offers a novel playground for two-dimensional quantum sensing, with ultimate proximity to target samples. However, its…

We present a first-principles-based many-body typical medium dynamical cluster approximation method for characterizing electron localization in disordered structures. This method applied to monolayer hexagonal boron nitride shows that the…