Related papers: Unusually strong lateral interaction in the CO ove…
We demonstrate a laser frequency stabilization technique for laser cooling of Potassium atoms, based on saturated absorption spectroscopy in the C-Band optical telecommunication window, using ro-vibrationel transitions of the acetylene…
We report the quasiparticle band gap, excitons, and highly anisotropic optical responses of few-layer black phosphorous (phosphorene). It is shown that these new materials exhibit unique many-electron effects; the electronic structures are…
The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource efficiency and environmental sustainability. This study…
Recent experimental measurements of light absorption in few-layer black phosphorus (BP) reveal a series of high and sharp peaks, interspersed by pairs of lower and broader features. Here, we propose a theoretical model for these excitonic…
The two-dimensional semiconductor phosphorene has attracted extensive research interests for potential applications in optoelectronics, spintronics, catalysis, sensors, and energy conversion. To harness phosphorene's potential requires a…
C60 and C60 based molecules are efficient acceptor and electron transport layers for planar perovskite solar cells. While properties of these molecules are well studied by ab initiomethods, those of solid C60, specifically its optical…
For the lithium dimer we calculate cross sections for absorption of radiation from the vibrational-rotational levels of the ground X [singlet Sigma g +] electronic state to the vibrational levels and continua of the excited A [singlet Sigma…
We discuss observations of the weak first overtone CO absorption band near 2300 nm with the U.S. National Solar Observatory Array Camera (NAC), a modern mid-infrared detector. This molecular band provides a thermal diagnostic that forms…
Controlling the bandgap through local-strain engineering is an exciting avenue for tailoring optoelectronic materials. Two-dimensional crystals are particularly suited for this purpose because they can withstand unprecedented…
The effect of pressure on the structural and vibrational properties of the layered molecular crystal 1,1-diamino-2,2-dinitroethelene (FOX-7) are explored by first principles calculations. We observe significant changes in the calculated…
Infrared spectroscopy (IR) and quantum chemistry calculations that are based on the density functional theory (DFT) have been used to study the structure, molecular interactions of the nematic and twist-bend phases for thioether-linked…
The strong interlayer coupling in black phosphorus (BP), arising from wavefunction overlap between layers, is critical for understanding its electronic and optical properties. Here, we utilize terahertz (THz) spectroscopy to study phonon…
We report temperature-dependent photoelectron spectra for a monolayer of C_60 adsorbed on HOPG, as well as C 1s x-ray absorption. This extends a previous report which showed the close similarity between the spectrum of the HOMO for the…
We investigate the effects of a perpendicular electric field applied to multilayer phosphorene nanoribbons with zigzag and armchair edges. Within the context of the tight-binding model, we explore the electronic properties of these systems…
Diffusion of species in icy dust grain mantles is a fundamental process that shapes the chemistry of interstellar regions; yet measurements of diffusion in interstellar ice analogs are scarce. Here we present measurements of CO diffusion…
Black phosphorus and its single-layer constituent, phosphorene, have emerged as promising two-dimensional materials with remarkable tribological properties. However, recent experimental investigations revealed that the their lubricating…
We develop a quantum model for the dynamics of carrier injection in a band that presents a strong carrier-vibration coupling. This coupling modifies the spectral density of the band and can even create pseudo-gaps that sign the onset of…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
Density functional theory (DFT) and many body perturbation theory at the G$_0$W$_0$ level are employed to study the electronic properties of polythiophene (PT) adsorbed on graphene surface. Analysis of charge density difference shows the…
Understanding collective phenomena in quantum materials from first principles is a promising route toward engineering materials properties on demand and designing new functionalities. This work examines the quantum paraelectric state, an…