Tailoring Metal Phthalocyanine/Graphene Interfaces for Highly Sensitive Gas Sensors

Nanomaterials, Journal Year: 2025, Volume and Issue: 15(9), P. 691 - 691

Published: May 3, 2025

Developing novel gas-sensing materials is critical for overcoming the limitations of current metal oxide semiconductor technologies, which, despite their widely commercial use, require high operating temperatures to achieve optimal performance. In this context, integrating graphene with molecular organic layers provides a promising platform next-generation materials. work, we systematically explore properties phthalocyanine/graphene (MPc/Gr) interfaces using density functional theory calculations. Specifically, examine role different MPcs (FePc, CoPc, NiPc, and CuPc) Gr doping levels (p-doped, neutral, n-doped) in detection NH3 NO2 molecules, used as representative electron-donor -acceptor testing gases, respectively. Our results reveal that p-doped necessary detection, while choice cation plays crucial determining sensitivity, following trend FePc/Gr > CoPc/Gr NiPc/Gr, CuPc/Gr exhibiting no response. Remarkably, demonstrates sensitivity down limit single molecule per FePc. Conversely, possible under both neutral n-doped Gr, strongest response observed CoPc/Gr. Crucially, identify dz2 orbital MPc key factor mediating charge transfer between gas governing electronic interactions drive sensing These insights provide valuable guidelines rational design high-sensitivity graphene-based sensors.

Language: Английский

Rational design of electrochemical sensors based on quinone derivatives adsorbed on graphene for the detection of [Cd(CN)₄]²⁻

Physical Chemistry Chemical Physics, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

The effect of incorporating quinone derivatives into graphene is explored through DFT and electronic density gradient methods, aiming to design voltammetric sensors for detecting the tetracyanocadmate ion, [Cd(CN) 4 ] 2− , from WAD-CN.

Language: Английский