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• W4317473409 endingPage "4269" @default.
• W4317473409 startingPage "4261" @default.
• W4317473409 abstract "Ammonia (NH3) detection at the early stage is an important precaution for human health and agricultural production. However, conventional sensing materials are difficult to achieve all the targeted operational performances such as low power consumption and high selectivity. MXenes are a type of graphene-like emergent material equipped with abundant surface sites benefiting gas-sensing applications. In the work, we discuss the sensing performance of Ti3C2O2 to anticipate harmful and polluting NH3 gases by density functional theory and nonequilibrium Green's function. The adsorption geometry, charge difference density, and partial density of states are discussed to understand the nature of interactions between gas molecules and Ti3C2O2. The theoretical results show that only NH3 adsorbs onto the nanosheet through chemisorption. Then, a two-electrode Ti3C2O2-based gas sensor device is built to unravel the transport properties. Current under different bias voltages indicates the Ti3C2O2-based sensor could maintain extremely high sensitivity, demonstrating that Ti3C2O2 has great potential for the NH3 sensor with high selectivity, excellent sensitivity, and low energy consumption. Upon external electric fields, the adsorption energy and charge transfer can be tuned effectively, suggesting that Ti3C2O2 is a versatile agent as an ammonia-sensing material." @default.
• W4317473409 created "2023-01-20" @default.
• W4317473409 creator A5013787745 @default.
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• W4317473409 date "2023-01-19" @default.
• W4317473409 modified "2023-10-16" @default.
• W4317473409 title "Highly NH₃ Sensitive and Selective Ti₃C₂O₂-Based Gas Sensors: A Density Functional Theory-NEGF Study" @default.
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• W4317473409 doi "https://doi.org/10.1021/acsomega.2c07492" @default.
• W4317473409 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36743015" @default.
• W4317473409 hasPublicationYear "2023" @default.
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