Accurate description of the electronic structure of organic semiconductors by GW methods
Accurate description of the electronic structure of organic semiconductors by GW methods
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DOI：
10.1088/1361-648x/29/10/103003
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发表时间：
2017-03
期刊：
影响因子：
--
通讯作者：
N. Marom
中科院分区：
文献类型：
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作者：
N. Marom
与带电激发相关联的电子性质，例如电离势（IP）、电子亲合势（EA）和界面处的能级对准，是有机电子器件性能的关键参数。为了计算设计有机半导体和功能界面与目标应用程序的定制属性，有必要准确地预测这些属性的第一原理。多体微扰理论经常用于GW近似中的这一目的，其中G是单粒子绿色函数，W是动态屏蔽库仑相互作用。本文简要介绍了GW方法在不同自洽水平上的形式，并综述了GW方法在有机半导体和界面研究中的应用。
Electronic properties associated with charged excitations, such as the ionization potential (IP), the electron affinity (EA), and the energy level alignment at interfaces, are critical parameters for the performance of organic electronic devices. To computationally design organic semiconductors and functional interfaces with tailored properties for target applications it is necessary to accurately predict these properties from first principles. Many-body perturbation theory is often used for this purpose within the GW approximation, where G is the one particle Green’s function and W is the dynamically screened Coulomb interaction. Here, the formalism of GW methods at different levels of self-consistency is briefly introduced and some recent applications to organic semiconductors and interfaces are reviewed.