Related papers: Carbon and vacancy centers in hexagonal boron nitr…
Most single photon emitters in hexagonal boron nitride has been identified as carbon-based defects. These defects, when forming a donor-acceptor pair have spin $S\leq \frac{1}{2}$. By means of density functional calculations, we show that…
Scaling wide-band-gap semiconductors to the ultrathin limit offers a transformative pathway for power electronics, with gallium nitride (GaN) representing a cornerstone material in this class. However, the operational resilience and…
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…
Color centers in hexagonal boron nitride have emerged as promising candidates for quantum information applications, owing to their efficient and bright single photon emission. Despite the challenges in directly characterizing these…
Using density functional theory (DFT), Hartree-Fock, exact diagonalization, and numerical renormalization group methods we study the electronic structure of diluted hydrogen atoms chemisorbed on graphene. A comparison between DFT and…
Two-dimensional (2D) semiconducting transition metal dichalcogenides such as MoS$_2$ have attracted extensive research interests for potential applications in optoelectronics, spintronics, photovoltaics, and catalysis. To harness the…
Hexagonal Boron Nitride substrates have been shown to dramatically improve the electric properties of graphene. Recently, it has been observed that when the two honeycomb crystals are close to perfect alignment, strong lattice distortions…
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…
Defects in wide band gap crystals have emerged as a promising platform for hosting colour centres that enable quantum photonic applications. Among these, hexagonal boron nitride (hBN), a van der Waals material, stands out for its ability to…
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,…
Defects in silicon carbide are of intense and increasing interest for quantum-based applications due to this material's properties and technological maturity. We calculate the multi-particle symmetry adapted wave functions of the negatively…
When hexagonal boron nitride (hBN) and graphene are aligned at zero or small twist angle, a moir\'e structure is formed due to the small lattice constant mismatch between the two structures. In this work, we analyze magnetic ordering…
This paper presents first principles calculations of paramagnetic cubic CrN$_x$ with the aim to provide deeper insight into recently published transmission electron microscopy-based study on this material. Among several types of point…
Since the inevitability in experimental synthesis, defects show great importance to many materials. They will deeply regulate the properties of the materials, and then affect the further applications. Thus, exploring the effects of defects…
We report on electron spin resonance (ESR) spectroscopy of boron-vacancy (V$_\text{B}^-$) centers hosted in isotopically-engineered hexagonal boron nitride (hBN) crystals. We first show that isotopic purification of hBN with $^{15}$N yields…
Novel materials with tunable magnetic states play a significant role in the development of next-generation spintronic devices. In this paper, we examine the role of biaxial strain on the electronic properties of vacancy-decorated hexagonal…
Basic vacancy defects in twodimensional silicon carbide (2D-SiC) are examined by means of density functional theory calculations to explore their magneto-optical properties as well as their potential in quantum technologies. In particular,…
Defect engineering enables hexagonal boron nitride (h-BN) to act as a platform for stabilizing isolated metal atoms, yet systematic identification of catalytically viable motifs remains limited. Here, density functional theory is used to…
Two-dimensional (2D) crystals, such as graphene, hexagonal boron nitride and transitional metal dichalcogenides, have attracted tremendous amount of attention over the past decade due to their extraordinary thermal, electrical and optical…
In this study, we investigate effects of boron substitution on the structural and electronic properties of small tungsten clusters using density functional theory (DFT). We construct a series of tungsten boride clusters by replacing…