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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.

A density functional theory study is undertaken to explore H2 physisorption in bidimensional germanium carbide (GeC) decorated with transition metals (Cu, Ag and Au). Adsorption energy results show that the Au and Cu metal atoms are preferentially chemisorbed to a carbon atom, while Ag is adsorbed over a Ge–C bond. Hydrogen molecules are weakly adsorbed to the adatom, and the interaction mainly occurs between the charge density of the H–H bond and the slightly positively charged adatom. The Ag-decorated GeC monolayer possesses the maximum hydrogen storage capacity with seven molecules adsorbed on the adatom. We think this work could encourage theoretical and experimental studies of the GeC monolayer and related two-dimensional materials for green energy development applications.