Effects of substitutional doping and vacancy formation on the structural and electronic properties of siligene: A DFT study

• Published in: Materials letters Vol. 307; p. 130993
• Main Authors: Sosa, Akari Narayama, Cid, Brandom Jhoseph, Hernández-Hernández, Ivonne Judith, Miranda, Álvaro
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 15-01-2022; Elsevier BV
• Subjects: 2D materials; Adsorbates; Aluminum; Binding energy; Density functional theory; DFT; Doping; Energy storage; Germanium; Materials science; Silicon; Siligene; Vacancies; DFT; Vacancies; Siligene; Binding energy; 2D materials; Doping
• ISSN: 0167-577X; 1873-4979
• DOI: 10.1016/j.matlet.2021.130993

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•Vacancies and doping strongly affect the electronic properties of siligene.•Si and Ge vacancies enlarge SiGe bangap, being greater the effect for the Ge case.•Si and Ge substitution by a C atom also enlarges the former SiGe bandgap.•Binding energies indicate that all doped siligene sheets are energetically stable.•The siligene monolayers with vacancies and dopant atoms are non-magnetic.
Sensing and energy storage applications have originated studies about doping, decoration, functionalization, and vacancy creation in bidimensional nanostructures, to improve the interaction between adsorbents and adsorbates. In this context, siligene has not been explored in detail yet. Here, through Density Functional Theory (DFT) calculations, B, Al, Ga, C, Si, Ge, N, P, and As-doped siligene monolayers were systemically investigated. Also, we create mono-vacancies by removing Si or Ge atoms from siligene. We found that B and C atoms strongly interact with Ge and Si atoms. Also, the siligene with vacancies and the C-doped siligene widens the energy bandgap. We conclude that doped siligene could be considered for sensing and energy storage applications.