Tailoring Metal Phthalocyanine/Graphene Interfaces for Highly Sensitive Gas Sensors
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 or...
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MDPI AG
2025-05-01
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| author | Daniele Perilli Alberto Maria Rizzi Cristiana Di Valentin |
| author_facet | Daniele Perilli Alberto Maria Rizzi Cristiana Di Valentin |
| author_sort | Daniele Perilli |
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| description | 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 for next-generation gas-sensing materials. In this work, we systematically explore the gas-sensing properties of metal phthalocyanine/graphene (MPc/Gr) interfaces using density functional theory calculations. Specifically, we examine the role of different MPcs (FePc, CoPc, NiPc, and CuPc) and Gr doping levels (p-doped, neutral, and n-doped) in the detection of NH<sub>3</sub> and NO<sub>2</sub> molecules, used as representative electron-donor and -acceptor testing gases, respectively. Our results reveal that a p-doped Gr is necessary for NH<sub>3</sub> detection, while the choice of metal cation plays a crucial role in determining sensitivity, following the trend FePc/Gr > CoPc/Gr > NiPc/Gr, with CuPc/Gr exhibiting no response. Remarkably, FePc/Gr demonstrates sensitivity down to the limit of a single NH<sub>3</sub> molecule per FePc. Conversely, NO<sub>2</sub> detection is possible under both neutral and n-doped Gr, with the strongest response observed for n-doped FePc/Gr and CoPc/Gr. Crucially, we identify the d<sub>z2</sub> orbital of the MPc as a key factor in mediating charge transfer between the gas molecule and Gr, governing the electronic interactions that drive the sensing response. These insights provide valuable guidelines for the rational design of high-sensitivity graphene-based gas sensors. |
| format | Article |
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| institution | OA Journals |
| issn | 2079-4991 |
| language | English |
| publishDate | 2025-05-01 |
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| series | Nanomaterials |
| spelling | doaj-art-6b123b349c4e4619ac5a7eddf4e2c8f92025-08-20T01:49:18ZengMDPI AGNanomaterials2079-49912025-05-0115969110.3390/nano15090691Tailoring Metal Phthalocyanine/Graphene Interfaces for Highly Sensitive Gas SensorsDaniele Perilli0Alberto Maria Rizzi1Cristiana Di Valentin2Department of Materials Science, University of Milano-Bicocca, Via R. Cozzi 55, I-20125 Milano, ItalyDepartment of Materials Science, University of Milano-Bicocca, Via R. Cozzi 55, I-20125 Milano, ItalyDepartment of Materials Science, University of Milano-Bicocca, Via R. Cozzi 55, I-20125 Milano, ItalyDeveloping 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 for next-generation gas-sensing materials. In this work, we systematically explore the gas-sensing properties of metal phthalocyanine/graphene (MPc/Gr) interfaces using density functional theory calculations. Specifically, we examine the role of different MPcs (FePc, CoPc, NiPc, and CuPc) and Gr doping levels (p-doped, neutral, and n-doped) in the detection of NH<sub>3</sub> and NO<sub>2</sub> molecules, used as representative electron-donor and -acceptor testing gases, respectively. Our results reveal that a p-doped Gr is necessary for NH<sub>3</sub> detection, while the choice of metal cation plays a crucial role in determining sensitivity, following the trend FePc/Gr > CoPc/Gr > NiPc/Gr, with CuPc/Gr exhibiting no response. Remarkably, FePc/Gr demonstrates sensitivity down to the limit of a single NH<sub>3</sub> molecule per FePc. Conversely, NO<sub>2</sub> detection is possible under both neutral and n-doped Gr, with the strongest response observed for n-doped FePc/Gr and CoPc/Gr. Crucially, we identify the d<sub>z2</sub> orbital of the MPc as a key factor in mediating charge transfer between the gas molecule and Gr, governing the electronic interactions that drive the sensing response. These insights provide valuable guidelines for the rational design of high-sensitivity graphene-based gas sensors.https://www.mdpi.com/2079-4991/15/9/691graphenemetal phthalocyanineNH<sub>3</sub>NO<sub>2</sub>gas sensingdensity functional theory calculations |
| spellingShingle | Daniele Perilli Alberto Maria Rizzi Cristiana Di Valentin Tailoring Metal Phthalocyanine/Graphene Interfaces for Highly Sensitive Gas Sensors Nanomaterials graphene metal phthalocyanine NH<sub>3</sub> NO<sub>2</sub> gas sensing density functional theory calculations |
| title | Tailoring Metal Phthalocyanine/Graphene Interfaces for Highly Sensitive Gas Sensors |
| title_full | Tailoring Metal Phthalocyanine/Graphene Interfaces for Highly Sensitive Gas Sensors |
| title_fullStr | Tailoring Metal Phthalocyanine/Graphene Interfaces for Highly Sensitive Gas Sensors |
| title_full_unstemmed | Tailoring Metal Phthalocyanine/Graphene Interfaces for Highly Sensitive Gas Sensors |
| title_short | Tailoring Metal Phthalocyanine/Graphene Interfaces for Highly Sensitive Gas Sensors |
| title_sort | tailoring metal phthalocyanine graphene interfaces for highly sensitive gas sensors |
| topic | graphene metal phthalocyanine NH<sub>3</sub> NO<sub>2</sub> gas sensing density functional theory calculations |
| url | https://www.mdpi.com/2079-4991/15/9/691 |
| work_keys_str_mv | AT danieleperilli tailoringmetalphthalocyaninegrapheneinterfacesforhighlysensitivegassensors AT albertomariarizzi tailoringmetalphthalocyaninegrapheneinterfacesforhighlysensitivegassensors AT cristianadivalentin tailoringmetalphthalocyaninegrapheneinterfacesforhighlysensitivegassensors |