Nitrogen-Based Gas Molecule Adsorption on a ReSe₂ Monolayer via Single-Atom Doping: A First-Principles Study

Area of Science:

• Materials Science
• Nanotechnology
• Chemical Sensing

Background:

• Two-dimensional (2D) materials offer high surface-to-volume ratios for gas sensing.
• Rhenium diselenide (ReSe2) is a promising 2D material, but its gas-sensing potential for nitrogen-containing molecules is unexplored.
• Doping is crucial for tailoring ReSe2's adsorption and sensing properties.

Purpose of the Study:

• To investigate the gas-sensing capabilities of single-atom doped ReSe2 for nitrogen dioxide (NO2), nitric oxide (NO), and ammonia (NH3).
• To evaluate the impact of various metal (Au, Pt, Ni) and non-metal (P, S) dopants on ReSe2's adsorption and charge transfer properties.
• To identify optimal doped ReSe2 configurations for selective and reusable gas sensing.

Main Methods:

• Density Functional Theory (DFT) based *ab initio* calculations were employed.
• Systematic evaluation of adsorption energies and charge transfer for NO2, NO, and NH3 on doped ReSe2 monolayers.
• Application of transition theory to assess the reusability of doped ReSe2 for chemiresistive sensing.

Main Results:

• Intrinsic ReSe2 exhibits higher selectivity towards NO2 compared to NO and NH3.
• Most dopants (except S) significantly enhance adsorption strength and charge transfer.
• Phosphorus-doped ReSe2 shows the highest adsorption energy for NO2 (-1.93 eV) and NO (-1.52 eV).
• Nickel-doped ReSe2 demonstrates the highest adsorption energy for NH3 (-0.76 eV).
• Au-ReSe2 and Ni-ReSe2 are identified as potentially reusable sensors for NO and NH3, respectively.

Conclusions:

• Single-atom doping significantly improves the gas-sensing performance of ReSe2 monolayers.
• Specific dopants like P and Ni can be strategically used to enhance selectivity and sensitivity for target nitrogen-containing gases.
• Doped ReSe2 holds great promise for developing advanced, reusable chemiresistive gas sensors.