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01-02-2025

Monolayer blue phosphorene's potential for nucleobase detection: a computational study

Authors: Fatemeh Safari, Mahdi Moradinasab, Seyed-Mohammad Tabatabaei

Published in: Journal of Computational Electronics | Issue 1/2025

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Abstract

Adsorption of four canonical, two methylated, and one mutated nucleobases have been studied on single-layer blue phosphorene (SL-BlueP), including van der Waals interactions within density functional theory. Our calculations for electronic charge transfer demonstrate that all the considered bases undergo physisorption on SL-BlueP with a charge transfer within the range of -0.004 to + 0.024 |e|. The work function of SL-BlueP decreases by 0.08, 0.10, and 0.19 upon adsorption of adenine, cytosine, and guanine, respectively, and its bandgap can be shrunk by as much as 36%. Interestingly, the current–voltage (I-V) curves show characteristic responses depending on the type of nucleobases. Furthermore, the adsorption of nucleobase molecules on SL-BlueP gives rise to distinct energy loss spectra. The obtained distinguishable features may be used for ultraselective detection of DNA nucleobases.

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Metadata
Title
Monolayer blue phosphorene's potential for nucleobase detection: a computational study
Authors
Fatemeh Safari
Mahdi Moradinasab
Seyed-Mohammad Tabatabaei
Publication date
01-02-2025
Publisher
Springer US
Published in
Journal of Computational Electronics / Issue 1/2025
Print ISSN: 1569-8025
Electronic ISSN: 1572-8137
DOI
https://doi.org/10.1007/s10825-024-02261-7