Exploring the Impact of the HOMO–LUMO Gap on Molecular Thermoelectric Properties: A Comparative Study of Conjugated Aromatic, Quinoidal, and Donor–Acceptor Core Systems
Nickel Blankevoort,
Pablo Bastante,
Ross J. Davidson
et al.
Abstract:Thermoelectric materials have garnered significant interest for their potential to efficiently convert waste heat into electrical energy at room temperature without moving parts or harmful emissions. This study investigated the impact of the HOMO−LUMO (H-L) gap on the thermoelectric properties of three distinct classes of organic compounds: conjugated aromatics (isoindigos (IIGs)), quinoidal molecules (benzodipyrrolidones (BDPs)), and donor−acceptor systems (bis(pyrrol-2-yl)squaraines (BPSs)). These compounds … Show more
“…This is mostly as a result of the disparities in energy between the HOMO and LUMO. 53 The energy, strength, and stability of the surfaces and the complex following adsorption can be determined using the difference in energy between the two frontier molecular orbitals. 54 Given that orbital hybridization corresponds to the bond formation of the GP/AlN nanocomposite and DCP gas molecule, the frontier molecular orbitals (FMOs) were analysed for pure GP/AlN and their equivalent complexes at their superior positions.…”
Despite their efficacy in eliminating undesired crops and increasing yield, a range of environmental issues and chronic ailments arise when hazardous chemicals are highly concentrated in wastewater and then deposited into rivers, lakes or the air.
“…This is mostly as a result of the disparities in energy between the HOMO and LUMO. 53 The energy, strength, and stability of the surfaces and the complex following adsorption can be determined using the difference in energy between the two frontier molecular orbitals. 54 Given that orbital hybridization corresponds to the bond formation of the GP/AlN nanocomposite and DCP gas molecule, the frontier molecular orbitals (FMOs) were analysed for pure GP/AlN and their equivalent complexes at their superior positions.…”
Despite their efficacy in eliminating undesired crops and increasing yield, a range of environmental issues and chronic ailments arise when hazardous chemicals are highly concentrated in wastewater and then deposited into rivers, lakes or the air.
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