相关论文: DFT Investigation of Osmium Terpyridinyl Complexes…
Gas phase density-functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are reported for a data base of 98 ruthenium(II) polypyridine complexes. Comparison with X-ray crystal geometries and with experimental absorption…
We review theories of phosphorescence in cyclometalated complexes. We focus primarily on pseudooctahedrally coordinated $t_{2g}^6$ metals (e.g., [Os(II)(bpy)$_3$]$^{2+}$, Ir(III)(ppy)$_3$ and Ir(III)(ptz)$_3$) as, for reasons that are…
The dominant majority of the hundreds of available spin-crossover compounds, including the technologically most promising ones, are based on the Earth-abundant metal iron, making these switches particularly appealing in terms of sustainable…
Iridium-based photosensitizers have attracted significant attention in photodynamic therapy (PDT) due to their exceptional photophysical properties and chemical stability, as well as tunable phosphorescence emission spectrum and high…
The development of photonic integrated circuits would benefit from a wider selection of materials that can strongly-control near-infrared (NIR) light. Transition metal dichalcogenides (TMDs) have been explored extensively for visible…
In transition-metal compounds, the transition-metal d electrons play an important role in their physical properties; however, the effects of the electron correlation between the ligand p electrons have not been clear yet. In this Letter,…
Pyrene-functionalized materials are extensively employed in photoluminescent applications, owing to their extended {\pi}-conjugation and favorable photophysical properties. However, their luminescent performance is often attenuated by…
The scientific community has witnessed tremendous expansion of research on layered (i.e. two-dimensional, 2D) materials, with increasing recent focus on applications to photonics. Layered materials are particularly exciting for manipulating…
Density functional theory (DFT) based modeling of electronic excited states is of importance for investigation of the photophysical/photochemical properties and spectroscopic characterization of large systems. The widely used linear…
The nonlinear optics and optical limiting properties of materials based on multifunctional fullerenol and poly(styrene-co-4-vinylpyridine) matrix were studied using 7 ns pulses of nanosecond laser operating at 532 nm wavelength. The…
In recent years, enhanced light-matter interactions through a plethora of dipole-type polaritonic excitations have been observed in two-dimensional (2D) layered materials. In graphene, electrically tunable and highly confined…
Strong optical pulses at mid-infrared and terahertz frequencies have recently emerged as a powerful tool to manipulate and control the solid state and especially complex condensed matter systems with strongly correlated electrons. The…
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…
Long-lived emissive materials based on room temperature phosphorescence (RTP) and thermally activated delayed fluorescence (TADF) are considered as the cornerstone of the development of optical sensors, security systems and solid-state…
Organic--inorganic complexes are promising materials for light-emitting applications. Here, we report a new organometallic complex, cis-[Cd(Tz)$_2$(py)$_2$], featuring a distorted octahedral Cd(II) coordination environment. IR and Raman…
Lanthanide-based emitters are attracting increasing interest for their potential in high-performance OLEDs due to their narrow emission bands, high photostability, and functional versatility. However, their low radiative rates and poor…
Condensed-matter provides attractive platforms to realize exotic particles, originally proposed in high-energy physics. Weyl semimetal (WSM) is a material in which low-energy collective excitations are governed by massless Weyl fermions,…
In recent years, the need for high-power laser is of great interest for different applications ranging from direct-laser processing, light detection, medicine, and lighting. However, high-power lasers with high intensities give rise to…
Thermally stable polymers have attracted a lot of interest due to their potential use as the active component in electronic, optical and optoelectronic applications, such as light-emitting diodes, light emitting electrochemical cells,…
Two dimensional materials such as graphene and transition metal dichalcogenides (TMDs) are promising for optical modulation, detection, and light emission since their material properties can be tuned on-demand via electrostatic doping. The…