https://doi.org/10.1140/epjb/s10051-026-01164-9
Research - Condensed Matter
Efficient capture of noble gases (Kr, Xe, Rn) on h-ZnX (X = O, S, Se, Te) monolayers: a first-principles study
1
Multidisciplinary Research Laboratory in Physics (M.R.L.P), Sultan Moulay Slimane University, Polydisciplinary Faculty, 23000, Beni Mellal, Morocco
2
Team of Chemical Processes and Applied Materials, Polydisciplinary Faculty, Sultan Moulay Slimane University, 23000, Beni Mellal, Morocco
a
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b
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Received:
4
November
2025
Accepted:
3
April
2026
Published online:
30
April
2026
Abstract
This study employs first-principles density functional theory (DFT) calculations to systematically investigate the adsorption of noble gases (Kr, Xe, Rn) on hexagonal zinc chalcogenide monolayers h-ZnX ( X = O, S, Se, Te). The structural and electronic properties of the pristine monolayers are first established, confirming their honeycomb structures and reproducing the trend of decreasing band gap from ZnS to ZnTe. Analysis of adsorption energies, equilibrium distances, and charge transfer reveals that h-ZnSe exhibits superior performance for noble gas capture, demonstrating notably strong adsorption energies of 
meV for Kr, 
meV for Xe, and 
meV for Rn. This enhanced affinity is attributed to the favorable electronic configuration and increased polarizability of selenium, which strengthens van der Waals interactions with the large, polarizable noble gas atoms. Density of States (DOS) analysis further corroborates these findings, showing that h-ZnSe provides an optimal electronic environment for interaction, particularly with Rn. The results highlight h-ZnSe as a highly promising two-dimensional material for environmental applications, such as radon mitigation and xenon recovery, demonstrating that chalcogen selection in Zn-based monolayers is an effective strategy for tuning gas-surface interactions.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2026
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
