Analysis of Chemical Activity of Bismuthene in the Presence of Environment Gas Molecules by Means of Ab Initio Calculations
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Recent activity in the investigation of new materials with reduced dimensionality resulted in the emergence of interest to two‐dimensional (2D) monoelemental structures, such as monolayer phosphorus, arsenic, antimony, and bismuth, is known as 2D pnictogens. In some cases, these materials can outperform and/or complement graphene and graphene based materials. Being the last element in group VA, bismuthene has gained substantial interest due to its outstanding electronic and mechanical properties combined with high stability in air. The large surface area of bismuthene due to its corrugated 2D structure dictates the importance of the study of its interaction with environmental gas molecules. Current work presents an investigation of chemical activity and fine structure features of bismuthene when interacting with a number of common environmental gas molecules.
Keywords2D pnictogens Bismuthene Density functional theory Absorption Electronic structure Gas molecules
E. A. Korznikova thanks the Russian Foundation for Basic Research, grant No. 18-32-20158 mol_a_ved. The work was partly supported by the State Assignment No. AAAA-A17-117041310220-8 of IMSP RAS.
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