Journal ArticleDOI
Relating the Physical Structure and Optoelectronic Function of Crystalline TIPS-Pentacene
Sahar Sharifzadeh,Sahar Sharifzadeh,Cathy Y. Wong,Hao Wu,Benjamin L. Cotts,Leeor Kronik,Naomi S. Ginsberg,Jeffrey B. Neaton +7 more
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TLDR
In this article, the authors combined density functional theory and many-body perturbation theory calculations, along with polarization-dependent optical absorption spectro-microscopy on ordered domains, to investigate the nature of low-energy excitons within ordered domains of 6,13-bis(triisopropylsilylethynyl)-pentacene (TIPS-PEN) thin films.Abstract:
Theory and experiment are combined to investigate the nature of low-energy excitons within ordered domains of 6,13-bis(triisopropylsilylethynyl)-pentacene (TIPS-PEN) polycrystalline thin films. First-principles density functional theory and many-body perturbation theory calculations, along with polarization-dependent optical absorption spectro-microscopy on ordered domains, show multiple low-energy absorption peaks that are composed of excitonic states delocalized over several molecules. While the first absorption peak is composed of a single excitonic transition and retains the polarization-dependent behavior of the molecule, higher energy peaks are composed of multiple transitions with optical properties that can not be described by those of the molecule. The predicted structure-dependence of polarization-dependent absorption reveals the exact inter-grain orientation within the TIPS-PEN film. Additionally, the degree of exciton delocalization can be significantly tuned by modest changes in the solid-state structure and the spatial extent of the excitations along a given direction is correlated with the degree of electronic dispersion along the same direction. These findings pave the way for tailoring the singlet fission efficiency of organic crystals by solid-state structure.read more
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Organic Optoelectronic Materials: Mechanisms and Applications
TL;DR: The article reviews the current understanding of the physical mechanisms that determine the (opto)electronic properties of high-performance organic materials and highlights the capabilities of various experimental techniques for characterization, summarizes top-of-the-line device performance, and outlines recent trends in the further development of the field.
Journal ArticleDOI
Theoretical Modeling of Singlet Fission
TL;DR: A review of the most recent advances with respect to the theoretical and computational studies on the singlet fission phenomenon revisits important aspects regarding electronic states involved in the process, the evaluation of fission rates and interstate couplings, and the advances in the design and characterization of single fission compounds and materials.
Journal ArticleDOI
The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy.
TL;DR: The GW approximation in electronic structure theory has become a widespread tool for predicting electronic excitations in chemical compounds and materials in the realm of theoretical spectroscopy as mentioned in this paper, which can be attributed to many factors: favorable scaling with respect to system size, a formal interpretation for charged excitation energies, the importance of dynamical screening in real systems, and its practical combination with other theories.
Journal ArticleDOI
Cooperative singlet and triplet exciton transport in tetracene crystals visualized by ultrafast microscopy
TL;DR: A new singlet-mediated transport mechanism for triplets is revealed, which leads to an enhancement in effective triplet exciton diffusion of more than one order of magnitude on picosecond to nanosecond timescales, establishing that there are optimal energetics of singlet and tripletexciton excitons that benefit both singlet fission andexciton diffusion.
Journal ArticleDOI
Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional Approach
Haitao Sun,Haitao Sun,Sean M. Ryno,Cheng Zhong,Mahesh Kumar Ravva,Zhenrong Sun,Thomas Körzdörfer,Jean-Luc Brédas +7 more
TL;DR: This approach represents an easily applicable and computationally efficient tool to estimate the gas-to-crystal phase shifts of the frontier-orbital quasiparticle energies in organic electronic materials.
References
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