Title
Toward Single-Material Nanosensor Arrays: Uncovering Efficient Doping Strategies for Molybdenum Ditelluride (MoTe2) Nanosheets for Highly Selective NOx Detection under Ambient and Vehicle Exhaust Conditions – A DFT Perspective
Authors
[ 1 ] Instytut Badań Materiałowych i Inżynierii Kwantowej, Wydział Inżynierii Materiałowej i Fizyki Technicznej, Politechnika Poznańska | [ 2 ] Instytut Fizyki, Wydział Inżynierii Materiałowej i Fizyki Technicznej, Politechnika Poznańska | [ P ] employee
Scientific discipline (Law 2.0)
Year of publication
2025
Published in
Article type
scientific article
Publication language
english
Keywords
EN
- Adsorption
- Inorganic carbon compounds
- Monolayers
- Oxides
- Sensors
Abstract
EN Monitoring combustion byproducts is essential, as these air pollutants pose significant risks to both human health and the environment. However, widespread and continuous monitoring remains challenging, as conventional sensing technologies are often costly, complex, and poorly suited for portable or IoT-integrated applications. In this study, we employ a combination of theoretical approaches─including density functional theory (DFT), thermodynamic analysis via the Langmuir adsorption framework, recovery kinetics, and carrier concentration response modeling─to investigate p-block doping strategies for enhancing the sensitivity of MoTe2 monolayers toward combustion-related gases, specifically COx and NOx. Our findings reveal dopant-specific enhancements in both adsorption strength and charge transfer, most pronounced for NO2, followed by NO, with minimal impact on CO and CO2. This pronounced selectivity amplifies the contrast in interaction strength among the target gases. Despite the stronger binding of NOx, recovery kinetics analysis confirms that efficient desorption remains effective─even at room temperature─while doping significantly increases molecular surface coverage, leading to amplified changes in carrier concentration. This advantageous combination of selectivity, sensitivity, and recoverability enables the design of effective doped-MoTe2-based sensor array architectures. These arrays can detect NOx at ppb levels against COx backgrounds under ambient conditions (10 ppm of CO2 and 10 ppm of CO at 300 K), clearly distinguish between NO and NO2, and─under coexposure─estimate their relative concentrations. Under high-temperature automotive exhaust conditions (10% CO2 and 1% CO at 700 K), the arrays maintain strong sensitivity toward NO2, supporting both ppb-level detection and concentration assessment.
Date of online publication
29.09.2025
Pages (from - to)
18351 - 18367
License type
CC BY (attribution alone)
Open Access Mode
open journal
Open Access Text Version
final published version
Date of Open Access to the publication
at the time of publication
Ministry points / journal
140
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