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The significant halogenation effects on the essential properties of graphene are investigated by the first-principles method. The geometric structures, electronic properties, and magnetic configurations are greatly diversified under the…
Graphene/hBN heterostructures can be considered as one of the basic building blocks for the next-generation optoelectronics mostly owing to the record-high electron mobilities. However, currently, the studies of the intrinsic optical…
Single defect centers in layered hexagonal boron nitride (hBN) are promising candidates as single photon sources for quantum optics and nanophotonics applications. However, until today spectral instability hinders many applications. Here,…
The systematic trends in structural and electronic properties of perylene diimide (PDI) derived dye molecules have been investigated by DFT calculations based on projector augmented wave (PAW) method including gradient corrected…
A comprehensive study of the structural, electronic, and optical properties of lead-free perovskites has been carried out by means of first principles method based on DFT. The calculations are performed for the compound of the type A2BX6…
Hexagonal boron nitride (h-BN) is a critical material for 2D electronic devices for graphene and has attracted a considerable amount of attention owing to its structural similarity and semiconducting property. However, modifying its…
In the realm of quantum chemistry, the accurate prediction of electronic structure and properties of nanostructures remains a formidable challenge. Density Functional Theory (DFT) and Density Matrix Renormalization Group (DMRG) have emerged…
Among the various kinds of spin defects in hBN, the negatively charged boron vacancy ($\rm V_B^-$) spin defect that can be deterministically generated is undoubtedly a potential candidate for quantum sensing, but its low quantum efficiency…
We report high-pressure photoluminescence, Raman scattering, and x-ray diffraction measurements on a lead-free halide perovskite $Cs_3Sb_2Br_9$. At about 3 GPa, an electronic transition manifests itself through a broad minimum in linewidth,…
We have recently developed a method based on relativistic time-dependent density functional theory (TD-DFT) that allows the calculation of electronic spectra in solution (Creutzberg, Hedeg{\aa}rd, J. Chem. Theory Comput.18, 2022, 3671).…
The work is divided in three parts. We devote the first part to the study of analog Hawking radiation in Bose-Einstein condensates. We study numerically the birth of a sonic black hole in an outcoupled Bose-Einstein condensate after…
The advent of back-scattered laser beams for electron-positron colliders will allow detailed studies of a large array of high energy photon-photon and photon-electron collision processes with polarized beams. These include tests of…
Spin-polarized DFT has been used to perform a comprehensive study of the geometric structures and electronic properties for isolated M4X4 nano-clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like…
We use quantum-logic spectroscopy (QLS) and interrogate rotational transitions of a single CaH+ ion with a highly coherent frequency comb, achieving a fractional statistical uncertainty for a transition line center of 4 x 10^-13. We also…
We present a comprehensive study on enhancing the thermoelectric (TE) performance of bilayer graphene (BLG) through irradiation with arbitrarily polarized light, focusing on $AA$- and $AB$-stacked configurations with zigzag edges. Utilizing…
Hexagonal boron nitride (h-BN) is a tantalizing material for solid-state quantum engineering. Analogously to three-dimensional wide-bandgap semiconductors like diamond, h-BN hosts isolated defects exhibiting visible fluorescence, and the…
We report complex dielectric and Raman spectroscopy measurements in four samples of $\alpha$- Fe$_2$O$_3$, consisting of crystallites which are either hexagonal shaped plates or cuboids. All four samples exhibit the spin reorientation…
Boron-doped graphene was reported to be the best non-metal doped graphene electrocatalyst for the oxygen reduction reaction (ORR) working at an onset potential of 0.035 V [JACS 136 (2014) 4394]. In the present DFT study, intermediates and…
Benzobisthiadiazoles (BBTs) are promising organic semiconductors for applications in field effect transistors and solar cells, since they possess a strong electron-accepting character. Thereby the electronic structure of organic/metal…
High-resolution spectroscopy allows one to probe weak interactions and to detect subtle phenomena. While such measurements are routinely performed on atoms and molecules in the gas phase, spectroscopy of adsorbed species on surfaces is…