Rational computing of energy levels for organic electronics: the case of 2-benzylidene-1,3-indandiones-Reference-Cited by-同舟云学术

Rational computing of energy levels for organic electronics: the case of 2-benzylidene-1,3-indandiones

Published:2016 Issue:88 Volume:6 Page:85242-85253
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Mihailovs Igors¹²³⁴⁵,Kampars Valdis⁵⁶³⁴^ORCID,Turovska Baiba⁷³⁴,Rutkis Martins¹²³⁴

Affiliation:

1. Institute of Solid State Physics

2. University of Latvia

3. Riga

4. Latvia

5. Institute of Applied Chemistry

6. Riga Technical University

7. Latvian Institute of Organic Synthesis

Abstract

To compute ionization potential and electron affinity (HOMO & LUMO levels by tradition), diffuse functions are redundant, while range-separated hybrid DFT is not always better than B3LYP. Solvent modelling is essential and can be cheap with CPCM.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2016/RA/C6RA16456K

Reference91 articles.

1. Calculation of solid state molecular ionisation energies and electron affinities for organic semiconductors

2. Predicting organic thin-film transistor carrier type from single molecule calculations

3. Calculation of electron affinity, ionization potential, transport gap, optical band gap and exciton binding energy of organic solids using ‘solvation’ model and DFT

4. Tuned range separated hybrid functionals for solvated low bandgap oligomers

5. Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations

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