Semiconducting SN2 monolayer with three-dimensional auxetic properties: a global minimum with tetracoordinated sulfurs

Abstract

Designing new two-dimensional (2D) materials, exploring their unique properties and diverse potential applications are of paramount importance to condensed matter physics and materials science. In this work, we predicted a novel 2D SN₂ monolayer (S-SN₂) by means of density functional theory (DFT) computations. In the S-SN₂ monolayer, each S atom is tetracoordinated with four N atoms, and each N atom bridges two S atoms, thus forming a tri-sublayer structure with square lattice. The monolayer exhibits good stability, as demonstrated by the moderate cohesive energy, all positive phonon modes, and the structural integrity maintained through 10 ps molecular dynamics simulations up to 1000 K. It is an indirect-bandgap semiconductor with high hole mobility, and the bandgap can be tuned by changing the thickness and external strains (the indirect-bandgap to direct-bandgap transition occurs when the biaxial tensile strain reaches 4%). Significantly, it has large Young's modulus and three-dimensional auxetic properties (both in-plane and out-of-plane negative Poisson's ratios). Therefore, the S-SN₂ monolayer holds great potential applications in electronics, photoelectronics and mechanics.