Related papers: Quantum Study of Halogen Substituted anti-B18H22 B…
The conversion of waste carbon dioxide (CO2) gas into valuable products and fuels through an electrocatalytic CO2 reduction reaction (CO2RR) is a promising approach. The sluggish kinetics of the CO2RR require the development of novel…
Light element based two dimensional (2D) materials are promising photocatalysts for hydrogen production via water splitting. Boron oxide (BO) is a recently synthesized 2D monolayer which has yet to be thoroughly explored for its potential…
We analyze the electronic structure and level alignment of transition-metal phthalocyanine (MPc) molecules adsorbed on two-dimensional MoS$_2$ employing density functional theory (DFT) calculations. We develop a procedure for…
This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…
Atomically thin transition metal dichalcogenides have emerged as promising candidates for sensitive photodetection. Here, we report a photoconductivity study of biased mono- and bilayer molybdenum disulfide field-effect transistors. We…
We propose using halogenated organic dyes as nanoprobes for electric field and show their greatly enhanced Stark coefficients using density functional theory (DFT) calculations. We analyse halogenated variants of three molecules that have…
We present a theoretical study of quantum magneto-transport and magneto-optical (M-O) properties in modified-Haldane model; which is applicable to diverse classes of two-dimensional (2D) quantum materials such as buckled Xene monolayers and…
We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…
Functional nano-templates enable self-assembly of otherwise impossible arrangements of molecules. A particular class of such templates is that of sp2 hybridized single layers of hexagonal boron nitride or carbon (graphene) on metal…
While halogenation of graphene presents a fascinating avenue to the construction of a chemically and physically diverse class of systems, their application in photovoltaics has been hindered by often prohibitively large optical gaps. Herein…
Single dye molecules at cryogenic temperatures display many spectroscopic phenomena known from free atoms and are thus promising candidates for fundamental quantum optical studies. However, the existing techniques for the detection of…
Niobium chloride (Nb3Cl8) is a layered 2D semiconducting material with many exotic properties including a breathing kagome lattice, a topological flat band in its band structure, and a crystal structure that undergoes a structural and…
Valence excitation spectra are computed for all deep-center silicon-vacancy defect types in 3C, 4H, and 6H silicon carbide (SiC) and comparisons are made with literature photoluminescence measurements. Nuclear geometries surrounding the…
Quantum photonics technologies require a scalable approach for integration of non-classical light sources with photonic resonators to achieve strong light confinement and enhancement of quantum light emission. Point defects from hexagonal…
Among a variety of layered materials used as building blocks in van der Waals heterostructures, hexagonal boron nitride (hBN) appears as an ideal platform for hosting optically-active defects owing to its large bandgap ($\sim 6$ eV). Here…
A complex interplay between the crystal structure and electron behavior within borophene renders this material an intriguing 2D system with many of its electronic properties still undiscovered. Experimental insight into those properties is…
Quantum illumination leverages entanglement to surpass classical target detection, even in high-noise environments. Remarkably, its quantum advantage persists despite entanglement degradation caused by environmental decoherence. A central…
A full density-matrix simulation is performed for optical deflection of a barium monofluoride ($^{138}$Ba$^{19}$F) beam using the bichromatic force, which employs pairs of counter-propagating laser beams that are offset in frequency. We…
The theoretical design of donor chromophores based on triphenylamine and 2-(1,1-dicyanomethylene)rhodanine (\textbf{DCRD-DCRD-2}) is proposed through structural adaptation with several molecular bridges derived from thiophene that can be…
Cubic boron phosphide BP has been studied in situ by X-ray diffraction and Raman scattering up to 55 GPa at 300 K in a diamond anvil cell. The bulk modulus of B0 = 174(2) GPa has been established, which is in excellent agreement with our ab…