Strain-driven superplasticity and modulation of electronic properties of ultrathin tin (II) oxide: A first-principles study

Abstract: 2D-layered tin (II) oxide (SnO) has recently emerged as a promising bipolar channel material for thin-film transistors and complementary metal-oxide-semiconductor devices. In this work, we present a first-principles investigation of the mechanical properties of ultrathin SnO, as well as the electronic implications of tensile strain ($\epsilon$) under both uniaxial and biaxial conditions. Bulk-to-monolayer transition is found to significantly lower the Young's and shear moduli of SnO, highlighting the importance of interlayer Sn-Sn bonds in preserving structural integrity. Unprecedentedly, few-layer SnO exhibits superplasticity under uniaxial deformation conditions, with a critical strain to failure of up to 74% in the monolayer. Such superplastic behavior is ascribed to the formation of a tri-coordinated intermediate (referred to here as h-SnO) beyond $\epsilon$ = 14%, which resembles a partially-recovered orthorhombic phase with relatively large work function and wide indirect band gap. The broad structural range of tin (II) oxide under strongly anisotropic mechanical loading suggests intriguing possibilities for realizing novel hybrid nanostructures of SnO through strain engineering. The findings reported in this study reveal fundamental insights into the mechanical behavior and strain-driven electronic properties of tin (II) oxide, opening up exciting avenues for the development of SnO-based nanoelectronic devices with new, non-conventional functionalities.