Sharifzadeh Sahar
Division of Materials Science and Engineering, Department of Electrical and Computer Engineering, Department of Physics, Boston University, Boston, MA, United States of America.
J Phys Condens Matter. 2018 Apr 18;30(15):153002. doi: 10.1088/1361-648X/aab0d1. Epub 2018 Feb 20.
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.
由有机分子组成的半导体有望成为柔性且廉价的光电器件的组件，最近有许多研究旨在了解其电子和光学性质。特别是，对这些复杂材料的计算建模为产生其激发态现象的潜在性质提供了新的认识。本文概述了近期关于有机分子和固体中光激发的多体微扰理论（MBPT）研究。我们讨论了GW/BSE方法中MBPT在预测激发能和吸收光谱方面的准确性，并评估了两个常用近似——DFT起点和Tamm-Dancoff近似的影响。此外，我们总结了阐明固态结构对有机晶体中激子性质作用的研究。这些研究表明，从GW/BSE可以获得对有机材料丰富的物理理解。
