Assessment of Density-Functional Tight-Binding Ionization Potentials and Electron Affinities of Molecules of Interest for Organic Solar Cells Against First-Principles GW Calculations

Assessment of Density-Functional Tight-Binding Ionization Potentials and Electron Affinities of Molecules of Interest for Organic Solar Cells Against First-Principles GW Calculations

Ionization potentials (IPs) and electron affinities (EAs) are important quantities input into most models for calculating the open-circuit voltage (Voc) of organic solar cells. We assess the semi-empirical density-functional tight-binding (DFTB) method with the third-order self-consistent charge (SC...

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Bibliographic Details
Main Authors: Ala Aldin M. H. M. Darghouth, Mark E. Casida, Walid Taouali, Kamel Alimi, Mathias P. Ljungberg, Peter Koval, Daniel Sánchez-Portal, Dietrich Foerster
Format: Article
Language:English
Published: MDPI AG 2015-12-01
Series:Computation
Subjects:
organic solar cells
ionization potentials
electron affinities
density-functional theory (DFT)
density-functional tight-binding (DFTB)
Green’s functions
GW
Online Access:http://www.mdpi.com/2079-3197/3/4/616

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http://www.mdpi.com/2079-3197/3/4/616

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