Substrate-Mediated Borophane Polymorphs through Hydrogenation of 
Two-Dimensional Boron Sheets

Kang, Y.; Ma, X.; Fu, J.; Yang, K.; Wang, Z.; Li, H.; Ma, W.; Zhang, J.

doi:10.1021/acs.jpclett.2c02417

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

Substrate-Mediated Borophane Polymorphs through Hydrogenation of Two-Dimensional Boron Sheets

MPS-Authors

/persons/resource/persons250865

Zhang, J.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

External Resource

https://arxiv.org/abs/2205.15081
(Preprint)

https://doi.org/10.1021/acs.jpclett.2c02417
(Publisher version)

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

2205.15081.pdf
(Preprint), 2MB

Supplementary Material (public)

suppl.zip
(Supplementary material), 4MB

Citation

Kang, Y., Ma, X., Fu, J., Yang, K., Wang, Z., Li, H., et al. (2022). Substrate-Mediated Borophane Polymorphs through Hydrogenation of Two-Dimensional Boron Sheets. The Journal of Physical Chemistry Letters, 13(43), 10222-10229. doi:10.1021/acs.jpclett.2c02417.

Cite as: https://hdl.handle.net/21.11116/0000-000A-9A97-E

Abstract

The two-dimensional boron monolayer (borophene) stands out from the two-dimensional atomic layered materials due to its structural flexibility and tunable electronic and mechanical properties from a large number of allotropic materials. The stability of pristine borophene polymorphs could possibly be improved via hydrogenation with atomic hydrogen (referred to as borophane). However, the precise adsorption structures and the underlying mechanism are still elusive. Employing first-principles calculations, we demonstrate the optimal configurations of freestanding borophanes and the ones grown on metallic substrates. For freestanding borophenes, the energetically favored hydrogen adsorption sites are sensitive to the polymorphs and corresponding coordination numbers of boron atoms. With various metal substrates, the hydrogenation configurations of borophenes are modulated significantly, attributed to the overlap between B p_z and H s orbitals. These findings provide a deep insight into the hydrogenating borophenes and facilitate the stabilization of two-dimensional boron polymorphs by engineering hydrogen adsorption sites and concentrations.