ABSTRACT This study systematically investigates the effects of single B doping and Fe–B co‐doping at relatively high dopant concentrations on the structural, electronic, and gas‐sensing properties of MoS 2 toward CO, CO 2 , and NH 3 . Both modifications markedly perturb the electronic structure of MoS 2 , converting the pristine semiconducting system with a band gap of about 1.8 eV into metallic or half‐metallic states and thereby substantially strengthening gas adsorption. B–MoS 2 and Fe–B–MoS 2 exhibit strong interactions with CO and NH 3 , as evidenced by large negative adsorption energies and short adsorption distances, whereas CO 2 shows weaker yet still enhanced adsorption. Charge density difference and Bader charge analyses confirm pronounced charge redistribution, while electron localization function and crystal orbital Hamilton population results indicate chemisorption‐like interactions for CO and NH 3 and weaker physisorption‐like interaction for CO 2 . Among the three target gases considered, both doped systems exhibit stronger gas‐dependent responses toward CO and NH 3 than toward CO 2 , and NH 3 adsorbed on B–MoS 2 delivers the strongest conductivity‐based response of about 447%. Recovery time decreases at elevated temperatures, and both materials remain thermally and dynamically stable, highlighting doping and co‐doping as effective strategies for advancing MoS 2 ‐based gas sensors.
Huy et al. (2026) studied this question.