Ab initio simulation of functionalized β12 borophene

Autores

DOI:

https://doi.org/10.37779/nt.v21i3.3570

Resumo

In this work we evaluated the structural and electronic properties of C-doped and COOH-functionalized β12 borophene through ab initio simulations using the density functional theory (DFT). β12 borophene is a stable 2D nanomaterial and composed only by B atoms, with promising applications specially for the electronic industry. The substitutional C-doped β12 borophene is chemically favorable with a strong hybridization of carbon-boron energy levels. The COOH-functionalization on β12 borophene presents high energy adsorption (around 3.2 eV). The studied functionalizations show metallic electronic properties in the resulting systems, as well as observed for pristine β12 borophene.

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Publicado

2021-01-12

Como Citar

Ledur, C. M., Darold, M. W., Gündel, E., & Fagan, S. B. (2021). Ab initio simulation of functionalized β12 borophene. Disciplinarum Scientia | Naturais E Tecnológicas, 21(3), 89–98. https://doi.org/10.37779/nt.v21i3.3570