Dopant-driven electronic coupling and fast gas sensing in gold-boron co-doped Si/MoS₂ heterostructures: a first-principles study.

ABSTRACT: Developing gas sensors that combine ultrahigh sensitivity, chemical selectivity, and rapid recovery is crucial for next-generation environmental and industrial monitoring technologies. Here, density functional theory is employed to unravel the structural, electronic, and interfacial mechanisms governing CO and CO₂ detection on pristine, single-doped, and AuB co-doped silicene/MoS₂ heterostructures. Phonon and formation-energy analyses confirm that AuB co-doping markedly enhances thermodynamic and dynamic stability while inducing a semiconductor-to-metal transition through hybridized Au d, B p, and Si p states near the Fermi level. The resulting metallic character enables efficient carrier delocalization and rapid electronic response. Adsorption, charge-density-differe

SUBMITTER: Duong TN 

PROVIDER: S-EPMC12797118 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature