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The charge, bonding, and optical properties of the calcium-doped boron cluster B$_7$Ca$_2$ have been systematically investigated using density functional theory calculations. Extensive global basin-hopping searches identify a single-ring…
Single-photon emitters in solid-state systems are important building blocks for scalable quantum technologies. Recently, quantum light emitters have been discovered in the wide-gap van der Waals insulator hBN. These color centers have…
Most recent exciting experimental advances introduced buckled and flat borophene nanomembranes as new members to the advancing family of two-dimensional (2D) materials. Borophene, is the boron atom analogue of graphene with interesting…
We have performed systematic large-scale all-electron correlated calculations on boron Bn, aluminum Aln and magnesium Mgn clusters (n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were…
We report an investigation of the suitability of quantum embedding for modeling the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride…
We propose an electromechanical scheme where the electronic degrees of freedom of boron vacancy color centers hosted by a hexagonal boron nitride nanoribbon are coupled for quantum information processing. The mutual coupling of color…
Black phosphorus (BP) nanostructures enable a new strategy to tune the electronic and optical properties of this atomically thin material. In this paper we show, via density functional theory calculations, the possibility to modify the…
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…
A 1D, steady-state model for Brillouin and Raman backscatter from an inhomogeneous plasma is presented. The daughter plasma waves are treated in the strong damping limit, and have amplitudes given by the (linear) kinetic response to the…
We explain the nature of the electronic band gap and optical absorption spectrum of Carbon - Boron Nitride (CBN) hybridized monolayers using density functional theory (DFT), GW and Bethe-Salpeter equation calculations. The CBN…
Colour centres of hexagonal boron nitride (h-BN) have been discovered as promising and practical single photon sources due to their high brightness and narrow spectral linewidth at room-temperature. In order to realize h-BN based photonic…
Raman spectroscopy has become an essential technique to characterize and investigate graphene and many other two-dimensional materials. However, there still lacks consensus on the Raman signature and phonon dispersion of atomically thin…
We report fully quantum simulations of realistic models of boron-doped graphene-based field effect transistors, including atomistic details based on DFT calculations. We show that the self-consistent solution of the three-dimensional (3D)…
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…
B-centres in hexagonal boron nitride (hBN) are gaining significant research interest for quantum photonics applications due to precise emitter positioning and highly reproducible emission wavelengths. Here, we leverage the layered nature of…
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…
New high-precision microwave spectroscopic measurements and analysis of rotational energy level transitions in the ground vibronic state of the open-shell BaF molecule are reported with the purpose of contributing to studies of physics…
The computational design of heteroatom-doped organic dyes for dye-sensitized solar cells (DSSCs) remains challenging, as predictive methods must accurately describe long-range charge-transfer (CT) excitations while remaining computationally…
Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…
Atom-like defects in two-dimensional (2D) hexagonal boron nitride (hBN) have recently emerged as a promising platform for quantum information science. Here we investigate single-photon emissions from atomic defects in boron nitride…