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Quantum engineering of transition metal-doped and vacancy-defective GaS monolayers for NO₂ sensing and removal: a DFT-D study
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DOI：10.1016/j.comptc.2026.115848.png)
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Abstract
En 中文
• GaS monolayers are engineered with defects and metal doping to optimize NO₂ sensing and capture. • Systematic DFT-D study of the NO₂ adsorption on pristine, defective, and metal (M = (Cr, Mn, Fe, Co, Ni) doped GaS systems. • Modified GaS exhibits dual-functionality for environmental NO₂ detection and removal. • Transition metal doping, especially Cobalt, drastically enhances adsorption strength and sensor response.
Keywords:
GaS monolayers
NO₂ sensing
defect engineering
transition metal doping
DFT-D study
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2.8
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771
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