https://scholars.lib.ntu.edu.tw/handle/123456789/390931
Title: | Assessment of density functional methods for exciton binding energies and related optoelectronic properties | Authors: | JENG-DA CHAI Lin S.-T. |
Issue Date: | 2015 | Journal Volume: | 5 | Journal Issue: | 123 | Start page/Pages: | 101370-101376 | Source: | Rsc Advances | Abstract: | The exciton binding energy, the energy required to dissociate an excited electron-hole pair into free charge carriers, is one of the key factors to the optoelectronic performance of organic materials. However, it remains unclear whether modern quantum-mechanical calculations, mostly based on Kohn-Sham density functional theory (KS-DFT) and time-dependent density functional theory (TDDFT), are reliably accurate for exciton binding energies. In this study, the exciton binding energies and related optoelectronic properties (e.g., the ionization potentials, electron affinities, fundamental gaps, and optical gaps) of 121 small- to medium-sized molecules are calculated using KS-DFT and TDDFT with various density functionals. Our KS-DFT and TDDFT results are compared with those calculated using highly accurate CCSD and EOM-CCSD methods, respectively. The ωB97, ωB97X, and ωB97X-D functionals are shown to generally outperform (with a mean absolute error of 0.36 eV) other functionals for the properties investigated. © The Royal Society of Chemistry. |
URI: | http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000365952200016&KeyUID=WOS:000365952200016 http://scholars.lib.ntu.edu.tw/handle/123456789/390931 https://www.scopus.com/inward/record.uri?eid=2-s2.0-84948699997&doi=10.1039%2fc5ra20085g&partnerID=40&md5=584600ef507e7c1cd089b23a74accca3 |
ISSN: | 20462069 | DOI: | 10.1039/c5ra20085g | SDG/Keyword: | Binding energy; Bins; Excitons; Ionization potential; Quantum theory; Semiconductor quantum wells; Density-functional methods; Exciton-binding energy; Free charge carriers; Kohn-Sham density-functional theory; Medium-sized molecules; Optoelectronic properties; Quantum-mechanical calculation; Time dependent density functional theory; Density functional theory |
Appears in Collections: | 物理學系 |
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