Dopant-driven electronic coupling and fast gas sensing in gold-boron co-doped Si/MoS<sub>2</sub> heterostructures: a first-principles study.

Analysis of the Bader charge transfer ( Table 2 ) reveals a clear trend consistent with the adsorption energetics.

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Conversely, the smallest S–Mo–S angle (S–Mo–S-2nd) and Mo–S–Mo angle demonstrate an increasing trend across all doped configurations, rising from 82.13° and 81.82° to approximately 85–96° depending on the dopant type.

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