Unveiling the Electronic and Optoelectronic Behavior of Phenothiazine Derivatives through Theoretical Insights
Murugesan Panneerselvam, Anantha Narayanan Sri Gayathri, Madhu Deepan Kumar, Iravatham Rama, Luciano T. Costa, Madhavan Jaccob · 2026
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Description
Murugesan Panneerselvam and co-authors design ten phenothiazine dyes on a computer and rank them for solar use, in a modelling study from 2026. Each molecule pairs a donor with an acceptor across a bridge, and aryl swaps tune flatness, energy levels. Charge flow under quantum calculations that also track solvent effects and excited states.
Later members of the set showed smaller energy gaps, stronger charge shift, and deeper colour shifts toward visible light in the reported runs. Small singlet-triplet gaps hinted at good exciton use, and transport checks split the set, with two members favouring holes, two favouring electrons, and several balanced. One member, PTZ10, led on light capture and charge split, marking it for lab follow-up.
Catalog record
| CREATOR | Murugesan Panneerselvam, Anantha Narayanan Sri Gayathri, Madhu Deepan Kumar, Iravatham Rama, Luciano T. Costa, Madhavan Jaccob |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 50076 |
| LICENSE | https://creativecommons.org/licenses/by/4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |