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Molecular hydrogen normally has only weak, quadrupole transitions between its rovibrational states, but in a static electric field it acquires a dipole moment and a set of allowed transitions. Here we use published ab initio calculations of…
Optimizing the photovoltaic efficiency of dye-sensitized solar cells (DSSC) based on staggered gap heterojunctions requires a detailed understanding of sub-band gap transitions in the visible from the dye directly to the substrate's…
Two-dimensional transition metal dichalcogenides (TMDCs) have recently attracted attention due to their superlative optical and electronic properties. In particular, their extraordinary optical absorption and semiconducting band gap have…
Time-dependent density functional theory (TD-DFT) and correlated ab initio methods have been applied to the electronically excited states of vitamin B12 (cyanocobalamin or CNCbl). Different experimental techniques have been used to probe…
Diketopyrrolopyrroles are a popular class of electron-withdrawing unit in optoelectronic materials. When combined with electron donating side-chain functional groups such as thiophenes, they form a very broad class of donor-acceptor…
This study delves into the enhancement of two-photon absorption (2PA) properties in diazaacene-bithiophene derivatives through a synergistic approach combining theoretical analysis and experimental validation. By investigating the…
In this paper, we present a theoretical study of the nonlinear optical response of the newly discovered conjugated polymer poly(diphenyl)polyacetylene (PDPA). In particular, we compute the third-order nonlinear susceptibility corresponding…
We investigate the optical properties of one-dimensional (1D) dimerized Mott insulators using the 1D dimerized extended Hubbard model. Numerical calculations and a perturbative analysis from the decoupled-dimer limit clarify that there are…
The evolution of charge carriers in photoexcited room temperature ZnO nanoparticles in solution is investigated using ultrafast ultraviolet photoluminescence spectroscopy, ultrafast Zn K-edge absorption spectroscopy and ab-initio molecular…
Using resonant 2-photon excitation of interlayer electrons in twisted bilayer graphene (tBLG), we resolve photoluminescence (PL) that tunes spectrally with stacking angle, {\theta}. This weak signal is 4- 5$\times$ larger than the…
The computational design of heteroatom-doped organic dyes for dye-sensitized solar cells (DSSCs) remains challenging, as predictive methods must accurately describe long-range charge-transfer (CT) excitations while remaining computationally…
The exciton dynamics in a molecular heterodimer is studied as a function of differences in excitation and reorganization energies, asymmetry in transition dipole moments and excited state lifetimes. The heterodimer is composed of two…
Donor-$\pi$-acceptor (D-$\pi$-A) functionalization of MOF linkers can enhance visible-light photocatalytic activity, yet the mechanisms responsible for these effects remain unclear. Here we combine EPR spectroscopy, transient…
During the exothermic adsorption of molecules at solid surfaces dissipation of the released energy occurs via the excitation of electronic and phononic degrees of freedom. For metallic substrates the role of the nonadiabatic electronic…
We have performed detailed photoluminescence (PL) and absorption spectroscopy on the same single self-assembled quantum dot in a charge-tunable device. The transition from neutral to charged exciton in the PL occurs at a more negative…
The electronic and nuclear dynamics in methanol, following 156~nm photoexcitation, are investigated by combining a detailed analysis of time-resolved photoelectron spectroscopy experiments with electronic structure calculations. The…
Understanding the ultrafast vibrational relaxation following photoexcitation of molecules in a condensed phase is essential to predict the outcome and improve the efficiency of photoinduced molecular processes. Here, the vibrational…
Conventional photocells suffer a fundamental efficiency threshold imposed by the principle of detailed balance, reflecting the fact that good absorbers must necessarily also be fast emitters. This limitation can be overcome by `parking' the…
We model energy transfer between two coupled four-level chromophores with arbitrarily spaced energy levels. Our analysis takes into account the crucial---yet often ignored---process of initial excitation by light that is incident on the…
We present a complementary experimental and theoretical investigation of relaxation dynamics in the charge-density-wave (CDW) system TbTe$_3$ after ultrafast optical excitation. Using time- and angle-resolved photoemission spectroscopy, we…