scholarly journals Excitons in molecular crystals from first-principles many-body perturbation theory: Picene versus pentacene

2012 ◽  
Vol 86 (19) ◽  
Author(s):  
Pierluigi Cudazzo ◽  
Matteo Gatti ◽  
Angel Rubio
Keyword(s):  
Perturbation Theory ◽  
First Principles ◽  
Molecular Crystals ◽  
Many Body ◽  
Many Body Perturbation Theory

scholarly journals Electron–phonon scattering and excitonic effects in T-carbon

RSC Advances ◽  
2020 ◽  
Vol 10 (41) ◽  
pp. 24515-24520 ◽  
Author(s):  
Xiangtian Bu ◽  
Shudong Wang
Keyword(s):  
Optical Properties ◽  
Perturbation Theory ◽  
First Principles ◽  
Phonon Scattering ◽  
First Principles Calculations ◽  
Many Body ◽  
Many Body Perturbation Theory ◽  
Excitonic Effects ◽  
Electron Phonon Scattering

Through first-principles calculations combining many-body perturbation theory, we investigate electron–phonon scattering and optical properties including the excitonic effects of T-carbon.

Assessing the Role of Inter-Molecular Interactions in a Perylene-Based Nanowire Using First-Principles Many-Body Perturbation Theory

2019 ◽  
Author(s):  
Tianlun Huang ◽  
D. Kirk Lewis ◽  
Sahar Sharifzadeh
Keyword(s):  
Perturbation Theory ◽  
Optical Absorption ◽  
First Principles ◽  
Room Temperature ◽  
Optoelectronic Properties ◽  
High Electron ◽  
Many Body ◽  
Molecular Electronic ◽  
Many Body Perturbation Theory

<div> <div> <div> <div> <p>We present a first-principles many-body perturbation theory study of the role of inter-molecular coupling on the optoelectronic properties of a one-dimensional p-stacked nanowire composed of perylene-3,4,9,10-tetracarboxylic diimide (PTCDI) molecules on a DNA-like backbone. We determine that strong inter-molecular electronic coupling results in large bandwidths and low carrier effective masses, suggesting a high electron mobility material. Additionally, by including the role of finite temperature phonons on optical absorption via a newly presented approach, we predict that the optical absorption spectrum at room temperature is significantly altered from room temperature due to allowed indirect transitions, while the exciton delocalization and binding energy, a measure of inter-molecular electronic interactions, remains constant. Overall, our studies indicate that strong inter-molecular coupling can dominate the optoelectronic properties of π-conjugated 1D systems even at room temperature.</p> </div> </div> </div> </div>

Assessing the Role of Inter-Molecular Interactions in a Perylene-Based Nanowire Using First-Principles Many-Body Perturbation Theory

2019 ◽  
Author(s):  
Tianlun Huang ◽  
D. Kirk Lewis ◽  
Sahar Sharifzadeh
Keyword(s):  
Perturbation Theory ◽  
Optical Absorption ◽  
First Principles ◽  
Room Temperature ◽  
Optoelectronic Properties ◽  
High Electron ◽  
Many Body ◽  
Molecular Electronic ◽  
Many Body Perturbation Theory

<div> <div> <div> <div> <p>We present a first-principles many-body perturbation theory study of the role of inter-molecular coupling on the optoelectronic properties of a one-dimensional p-stacked nanowire composed of perylene-3,4,9,10-tetracarboxylic diimide (PTCDI) molecules on a DNA-like backbone. We determine that strong inter-molecular electronic coupling results in large bandwidths and low carrier effective masses, suggesting a high electron mobility material. Additionally, by including the role of finite temperature phonons on optical absorption via a newly presented approach, we predict that the optical absorption spectrum at room temperature is significantly altered from room temperature due to allowed indirect transitions, while the exciton delocalization and binding energy, a measure of inter-molecular electronic interactions, remains constant. Overall, our studies indicate that strong inter-molecular coupling can dominate the optoelectronic properties of π-conjugated 1D systems even at room temperature.</p> </div> </div> </div> </div>

scholarly journals Exciton Modulation in Perylene-Based Molecular Crystals Upon Formation of a Metal-Organic Interface From Many-Body Perturbation Theory

2021 ◽  
Vol 9 ◽  
Author(s):  
Liran Shunak ◽  
Olugbenga Adeniran ◽  
Guy Voscoboynik ◽  
Zhen-Fei Liu ◽  
Sivan Refaely-Abramson
Keyword(s):  
Perturbation Theory ◽  
Crystal Packing ◽  
Molecular Crystals ◽  
Gold Surface ◽  
Structure Property ◽  
Many Body ◽  
Excitation Energies ◽  
Interface Composition ◽  
Many Body Perturbation Theory ◽  
Metal Organic

Excited-state processes at organic-inorganic interfaces consisting of molecular crystals are essential in energy conversion applications. While advances in experimental methods allow direct observation and detection of exciton transfer across such junctions, a detailed understanding of the underlying excitonic properties due to crystal packing and interface structure is still largely lacking. In this work, we use many-body perturbation theory to study structure-property relations of excitons in molecular crystals upon adsorption on a gold surface. We explore the case of the experimentally-studied octyl perylene diimide (C8-PDI) as a prototypical system, and use the GW and Bethe-Salpeter equation (BSE) approach to quantify the change in quasiparticle and exciton properties due to intermolecular and substrate screening. Our findings provide a close inspection of both local and environmental structural effects dominating the excitation energies and the exciton binding and nature, as well as their modulation upon the metal-organic interface composition.

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