A first-principles study on the improved formaldehyde gas-sensing performance of Ni-doped ZnSnO3
Ni-doped ZnSnO _3 has emerged as a promising material for formaldehyde detection, yet its sensing mechanism remains unclear. In this study, first-principles calculations based on density functional theory (DFT) were employed to investigate the structural, electronic, and gas adsorption properties of...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2025-01-01
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| Series: | Materials Research Express |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2053-1591/adf70b |
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| Summary: | Ni-doped ZnSnO _3 has emerged as a promising material for formaldehyde detection, yet its sensing mechanism remains unclear. In this study, first-principles calculations based on density functional theory (DFT) were employed to investigate the structural, electronic, and gas adsorption properties of pristine and Ni-doped ZnSnO _3 . Results show that Ni doping reduces the formation energy (−50.43 eV), narrows the bandgap (down to 0.022 eV), and enhances electron mobility. The adsorption energy for formaldehyde is −73.53 kcal mol ^−1 , with a shorter adsorption distance (0.2944 nm) compared to the undoped model, indicating stronger chemisorption. Density of States (DOS), PDOS, and charge density difference analyses confirm that formaldehyde adsorption leads to significant charge transfer and electronic structure modification. This work provides the first comparative DFT-based insight into how Ni doping modulates the sensing performance of ZnSnO _3 , offering a theoretical foundation for developing high-sensitivity, low-bandgap gas sensors for indoor air quality monitoring. |
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| ISSN: | 2053-1591 |