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First-Principles Design Rules for Selective Room-Temperature Gas Sensing in Transition-Metal-Doped MoS₂.

Maciej J Szary¹

¹Institute of Physics, Poznan University of Technology, ul. Piotrowo 3, 61-138 Poznan, Poland.

ACS Applied Materials & Interfaces

|February 21, 2026

Summary

Transition-metal doping in molybdenum disulfide (MoS₂) enhances gas sensor selectivity. Group 7 dopants significantly boost nitrogen dioxide (NO₂) detection, enabling ppb-level sensitivity for chemical sensing applications.

Keywords:

2D materials DFT modeling air pollutants defect engineering structure−activity relationships

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Area of Science:

Materials Science
Surface Chemistry
Computational Chemistry

Background:

Substitutional doping is key for tuning transition-metal dichalcogenides (TMDs) in chemical sensing.
Understanding dopant effects on adsorption and reactivity in TMDs is crucial but limited.

Purpose of the Study:

Investigate how substituting molybdenum (Mo) in MoS₂ with various transition metals affects gas adsorption and sensing properties.
Determine dopant-specific modulation of analyte binding and charge transfer for enhanced chemical sensing.

Main Methods:

Employed first-principles calculations to simulate MoS₂ doped with transition metals (Groups 4, 5, 7, 10).
Analyzed adsorption behavior of NH₃, CO₂, SO₂, and NO₂ on doped MoS₂ monolayers.
Calculated changes in carrier concentration and binding energies.

Main Results:

Dopants from Groups 4, 5, and 10 showed minimal impact on adsorption and charge transfer.
Group 7 dopants (Tc, Re) significantly enhanced NO₂ binding and electron exchange.
Achieved up to 4 orders of magnitude higher carrier concentration changes for NO₂ compared to pristine MoS₂.
Demonstrated potential for ppb-level NO₂ detection with low SO₂ cross-sensitivity.

Conclusions:

Transition-metal substitution in MoS₂ offers a viable strategy for selective gas sensor enhancement.
Group 7 dopants are particularly effective for boosting sensitivity to oxidizing analytes like NO₂.
This approach provides a chemically coherent route for developing high-performance MoS₂-based gas sensors.