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Carbene-Metal-Amide light-emitting diodes have recently shown internal quantum efficiencies approaching 100%, and there has been substantial debate concerning the cause of their exceptionally high efficiency. Here we present a theoretical…
Carbene-metal-amide type photoemitters based on CF$_3$-substituted carbazolate ligands show sky-blue to deep-blue photoluminescence from charge-transfer excited states. They are suitable for incorporation into organic light-emitting diodes…
Spin triplet exciton formation sets limits on technologies using organic semiconductors that are confined to singlet-triplet photophysics. In contrast, excitations in the spin doublet manifold in organic radical semiconductors can show…
This work presents an innovative computational study of domain-based charge transfer that leverages the localized orbitals of pair coupled cluster doubles (pCCD). This method enables both directional monitoring and quantitative assessment…
We present a novel {\em ab initio} approach for computing intramolecular charge and energy transfer rates based upon a projection operator scheme that parses out specific internal nuclear motions that accompany the electronic transition.…
Advanced photonic materials showing two-photon absorption (2PA) have been widely explored to develop three-dimensional imaging, micro and nanofabrication, all-optical switching, lithography on a nanoscale and many other enabling…
Manipulating materials properties far from equilibrium recently garnered significant attention, with experimental emphasis on transient melting, enhancement, or induction of electronic order. A more tantalizing aspect of the matter-light…
Two-dimensional (2d) nano-electronics, plasmonics, and emergent phases require clean and local charge control, calling for layered, crystalline acceptors or donors. Our Raman, photovoltage, and electrical conductance measurements combined…
Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals (ALMOs) decomposes the interaction energy between molecules into physically interpretable components like geometry distortion, frozen interactions,…
We investigate superradiant cascade emissions from an atomic ensemble driven by two-color classical fields. The correlated pair of photons (signal and idler) is generated by adiabatically driving the system with large-detuned light fields…
Organic light-emitting diodes (OLEDs) devices in the archetype small molecule fluorescent guest-host system tris(8-hydroxyquinolinato) aluminum (Alq$_{3}$) doped with 4-(dicyanomethylene)-2-methyl-6-julolidyl-9-enyl-4H-pyran (DCM2) displays…
The efficiency of an organic light-emitting diode (OLED) is fundamentally governed by the spin of recombining electron-hole pairs (singlet and triplet excitons), since triplets cannot usually emit light. The singlet-triplet energy gap, a…
The electrolysis of CO$_2$ in molten carbonate has been introduced as an alternative mechanism to synthesize carbon nanomaterials inexpensively at high yield. Until recently, CO$_2$ was thought to be unreactive, making its removal a…
We propose an analytical framework to design actively tunable narrowband thermal emitters at infrared frequencies. We exemplify the proposed design rules using phase-change materials (PCM), considering dielectric-to-dielectric PCMs (e.g.…
A new azobenzene-thiophene molecular switch is designed, synthesized and used to form self-assembled monolayers (SAM) on gold. An "on/off" conductance ratio up to 7x1E3 (with an average value of 1.5x1E3) is reported. The "on" conductance…
Using a theory of polarizable fluids, we extend a variational treatment of an excess electron to the many-electron case corresponding to finite metal concentrations in metal-ammonia solutions (MAS). We evaluate dielectric, optical, and…
We present a theoretical study of (Ga,Mn)(As,C) diluted magnetic semiconductors with high C acceptor density that combines insights from phenomenological model and microscopic approaches. A tight-binding coherent potential approximation is…
We model the observed charge states of the elements C, O, Mg, Si, and Fe in the coronal mass ejections (CMEs) ejecta. We concentrate on "halo" CMEs observed in situ by ACE/SWICS to measure ion charge states, and also remotely by STEREO when…
This letter predicts unprecedented order-to-disorder transition behaviors in multicomponent MXenes using an integrated and improved first-principles Monte Carlo (MC) framework. The improvements include (i) structural relaxation and (ii)…
The low-energy properties of transition metal oxides (TMOs) are governed by the electrons occupying strongly correlated $d$-orbitals that are hybridized with surrounding ligand oxygen $p$ orbitals to varying degrees. Their physics is thus…