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Title: Many-body perturbation theory for understanding optical excitations in organic molecules and solids

Abstract

Semiconductors composed of organic molecules are promising as components for flexible and inexpensive optoelectronic devices, with many recent studies aimed at understanding their electronic and optical properties. In particular, computational modeling of these complex materials has provided new understanding of the underlying properties which give rise to their excited-state phenomena. This article provides an overview of recent many-body perturbation theory (MBPT) studies of optical excitations within organic molecules and solids. We discuss the accuracy of MBPT within the GW/BSE approach in predicting excitation energies and absorption spectra, and assess the impact of two commonly used approximations, the DFT starting point and the Tamm–Dancoff approximation. Moreover, we summarize studies that elucidate the role of solid-state structure on the nature of excitons in organic crystals. These studies show that a rich physical understanding of organic materials can be obtained from GW/BSE.

Authors:
ORCiD logo [1]
  1. Boston Univ., MA (United States). Dept. of Physics, Dept. of Electrical and Computer Engineering, Division of Materials Science and Engineering
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1523474
DOE Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 30; Journal Issue: 15; Journal ID: ISSN 0953-8984
Country of Publication:
United States
Language:
English

Citation Formats

Sharifzadeh, Sahar. Many-body perturbation theory for understanding optical excitations in organic molecules and solids. United States: N. p., 2018. Web. doi:10.1088/1361-648X/aab0d1.
Sharifzadeh, Sahar. Many-body perturbation theory for understanding optical excitations in organic molecules and solids. United States. doi:10.1088/1361-648X/aab0d1.
Sharifzadeh, Sahar. Thu . "Many-body perturbation theory for understanding optical excitations in organic molecules and solids". United States. doi:10.1088/1361-648X/aab0d1.
@article{osti_1523474,
title = {Many-body perturbation theory for understanding optical excitations in organic molecules and solids},
author = {Sharifzadeh, Sahar},
abstractNote = {Semiconductors composed of organic molecules are promising as components for flexible and inexpensive optoelectronic devices, with many recent studies aimed at understanding their electronic and optical properties. In particular, computational modeling of these complex materials has provided new understanding of the underlying properties which give rise to their excited-state phenomena. This article provides an overview of recent many-body perturbation theory (MBPT) studies of optical excitations within organic molecules and solids. We discuss the accuracy of MBPT within the GW/BSE approach in predicting excitation energies and absorption spectra, and assess the impact of two commonly used approximations, the DFT starting point and the Tamm–Dancoff approximation. Moreover, we summarize studies that elucidate the role of solid-state structure on the nature of excitons in organic crystals. These studies show that a rich physical understanding of organic materials can be obtained from GW/BSE.},
doi = {10.1088/1361-648X/aab0d1},
journal = {Journal of Physics. Condensed Matter},
issn = {0953-8984},
number = 15,
volume = 30,
place = {United States},
year = {2018},
month = {3}
}