Computational prediction for oxidation and reduction potentials of organic molecules used in organic light-emitting diodes - Details

author：

Wang, D. (Wang, D..) ^[1] | Huang, S. (Huang, S..) ^[2] | Wang, C. (Wang, C..) ^[3] | Yue, Y. (Yue, Y..) ^[4] | Zhang, Q. (Zhang, Q..) ^[5]

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Scopus

Abstract：

The　performance　of　organic　electrical　devices　is　highly　dependent　on　the　oxidation　potential　(EOX)　and　the　reduction　potential　(ERED)　of　the　used　materials.　To　develop　a　generalized　method　for　predicting　the　redox　potentials　of　organic　semiconductors,　we　assess　the　performance　of　13　density　functionals　(i.e.,　PBE,　BLYP,　B3LYP,　PBE0,　M06,　M062X,　M06HF,　CAM-B3LYP,　ωB97,　ωB97X,　ωB97XD,　LC-ωPBE*　and　B2PLYP)　for　estimating　the　EOX　and　ERED　of　50　compounds　used　in　organic　light-emitting　diodes　on　the　basis　of　thermodynamic　cycles　for　electron　transfer.　In　comparison　with　the　experimental　data　measured　by　cyclic　voltammetry,　the　combination　of　PBE0　with　def2TZVP　basis　set　and　B3LYP　or　M06　with　6–311++G　(d,　p)　basis　set　is　found　to　give　reliable　Eox　and　Ered　with　a　mean　absolute　error　of　0.05　V　and　0.08　V,　respectively.　The　correlations　between　the　theoretical　frontier　orbital　energies　and　the　measured　redox　potentials　are　also　investigated.　©　2018　Elsevier　B.V.

Keyword：

DFT; Organic light-emitting diodes; Oxidation potential; Reduction potential

Community：

[ 1 ] [Wang, D.]MOE Key Laboratory of Macromolecular Synthesis and Functionalization, Department of Polymer Science and Engineering, Zhejiang University, Hangzhou, 310027, China
[ 2 ] [Huang, S.]College of Chemistry, Fuzhou University, Fuzhou, 350108, China
[ 3 ] [Huang, S.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen, 361005, China
[ 4 ] [Wang, C.]MOE Key Laboratory of Macromolecular Synthesis and Functionalization, Department of Polymer Science and Engineering, Zhejiang University, Hangzhou, 310027, China
[ 5 ] [Yue, Y.]MOE Key Laboratory of Macromolecular Synthesis and Functionalization, Department of Polymer Science and Engineering, Zhejiang University, Hangzhou, 310027, China
[ 6 ] [Zhang, Q.]MOE Key Laboratory of Macromolecular Synthesis and Functionalization, Department of Polymer Science and Engineering, Zhejiang University, Hangzhou, 310027, China

Reprint 's Address：

[Zhang, Q.]MOE Key Laboratory of Macromolecular Synthesis and Functionalization, Department of Polymer Science and Engineering, Zhejiang UniversityChina

Email：

qishengzhang@zju.edu.cn

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Source ：

Organic Electronics

ISSN： 1566-1199

Year： 2019

Volume： 64

Page： 216-222

3 . 3 1

JCR@2019

2 . 7 0 0

JCR@2023

ESI HC Threshold：138

JCR Journal Grade：2

CAS Journal Grade：3

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SCOPUS Cited Count：

ESI Highly Cited Papers on the List： 0 Unfold All

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30 Days PV： 0

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