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Abstract
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Recent findings shed light on performing fundamental experiments for preparation of
metal monolayer stanene, which is a zero band gap semiconductor material with buckled
honeycomb structure. Stanene possesses outstanding physical and mechanical properties, and
has been extensively investigated in the field of nanoelectronic devices. We performed a
theoretical study on the adsorption behaviors of O 3 and SO 3 molecules on two-dimensional
stanene sheet in order to fully exploit the promising gas sensing capability of these materials.
We examined the most stable structures of O 3 and SO 3 molecules adsorbed on the stanene,
and examined the adsorption process in view of the energetics, charge transfers and electronic
structure of the adsorption systems. The results indicate that the adsorption of gas molecules
on the B-doped stanene is more favorable in energy than that on the pristine one, representing
the superior sensing performance of B-doped system. Our charge analysis based on Mulliken
charges reveals a charge transfer from the stanene sheet to the adsorbed O 3 and SO 3
molecules, as evidenced by charge accumulation on the adsorbed molecules. This indicates
the gas molecules act as charge acceptors from the stanene sheet. The significant overlaps
between the PDOS spectra of the interacting atoms indicate the formation of chemical bonds
between these atoms. Our findings thus suggest that B-doped stanene could be a highly
efficient gas sensor device for SO 3 and O 3 detection in the environment.
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