About this Abstract |
Meeting |
2020 TMS Annual Meeting & Exhibition
|
Symposium
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Computational Discovery and Design of Emerging Materials
|
Presentation Title |
Analysis of Chemical Activity of Bismuthene in the Presence of Environment Gas Molecules by Means of Ab-initio Calculations |
Author(s) |
Elena Korznikova, Andrey Kistanov, Salavat Khadiullin |
On-Site Speaker (Planned) |
Elena Korznikova |
Abstract Scope |
Recently a new group of two-dimensional (2D) materials, originated from the group V elements (pnictogens), has been successfully synthesized and has gained the global attention owing to its good structural integrity and various outstanding properties. Due to the high surface-volume ratio and extraordinary chemical activity, 2D pnictogens are highly sensitive to the exposure of the environment and external adsorbates. This work perform a systematical first-principles investigation on the effects of the environmental oxygen and water molecules on the structural stability of newly emergened group V 2D material bismuthene. The interaction of oxygen molecules with bismuthene is found to be much stronger than that of water molecules. The present work uncovers the oxidation mechanisms and suggests the ways for maintaining the stability of bismuthene and its 2D pnictogens counterparts, which may be important for their fabrication, storage, and applications. Work was supported by Russian Foundation for Basic Research, grant No 18-32-20158. |
Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |