What question did this study set out to answer?

This research aims to investigate how Group 16 substitutions affect the electronic and optical properties of 1-dimensional conjugated heterocycle oligomers.

February 25, 2026Dalton Transactions0 citationsOpen Access

Group 16 substitution effects on the electronic and optical properties of 1-dimensional conjugated heterocycle oligomers: A relativistic self-interaction corrected real-space TDDFT study

JMJoëlle Mérgola-GreefUniversity of Aberdeen BMBruce F. MilneUniversity of Aberdeen

Key Points

This research aims to investigate how Group 16 substitutions affect the electronic and optical properties of 1-dimensional conjugated heterocycle oligomers.
Employed first-principles calculations
Used time-dependent density functional theory (TDDFT)
Incorporated scalar and spin-orbit relativistic corrections
Applied self-interaction corrections in real-space
Identified significant changes in electronic characteristics due to Group 16 substitutions
Observed distinct optical responses correlated with substitution effects
Revealed the importance of relativistic corrections in accurate property predictions

Abstract

First-principles calculations employing real-space self-interaction corrected (time-dependent) density functional theory with incorporation of scalar and spin-orbit relativistic corrections have been used to elucidate the electronic characteristics and optical response of...

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