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

2019 ◽  
Vol 10 (11) ◽  
pp. 2842-2848 ◽  
Author(s):  
Tianlun Huang ◽  
D. Kirk Lewis ◽  
Sahar Sharifzadeh
Keyword(s):  
Perturbation Theory ◽  
Intermolecular Interactions ◽  
First Principles ◽  
Many Body ◽  
Many Body Perturbation Theory

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 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.

Many-body perturbation theory of intermolecular interactions

1974 ◽  
Vol 10 (6) ◽  
pp. 2016-2026 ◽  
Author(s):  
V. Kvasnička ◽  
V. Laurinc ◽  
I. Hubač
Keyword(s):  
Perturbation Theory ◽  
Intermolecular Interactions ◽  
Many Body ◽  
Many Body Perturbation Theory
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