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Research progress on single-layer group III monochalcogenides have beenincreasing rapidly owing to their interesting physics. Herein, we predict thedynamically stable single-layer forms of XBi (X=Ge, Si, or Sn) by using densityfunctional theory calculations. Phonon band dispersion calculations andab-initio molecular dynamics simulations reveal the dynamical and thermalstability of predicted nanosheets. Raman spectra calculations indicate theexistence of 5 Raman active phonon modes 3 of which are prominent and can beobserved in a possible Raman measurement. Electronic band structures of the XBisingle-layers investigated with and without spin-orbit coupling effects (SOC).Our results show that XBi single-layers show semiconducting property with thenarrow band gap values without SOC. However only the single-layer SiBi is anindirect band gap semiconductor while GeBi and SnBi exhibit metallic behaviorsby adding spin-orbit coupling effects. In addition, the calculatedlinear-elastic parameters indicate the soft nature of predicted monolayers.Moreover, our predictions for the thermoelectric properties of single-layer XBireveal that SiBi is a good thermoelectric material with increasing temperature.Overall, it is proposed that single-layer XBi structures can be alternative,stable 2D single-layers with their varying electronic and thermoelectricproperties.

First-Principles Prediction of Graphene-Like XBi (X=Si, Ge, Sn) Nanosheets