Ultrahigh mechanical flexibility induced superior piezoelectricity of InSeBr-type 2D Janus materials

Abstract

InSeBr-Type monolayers, ternary In(Se,S)(Br,Cl) compounds, are typical two-dimensional (2D) Janus materials and can be exfoliated from their bulk crystals. The structural stability, electronic properties, mechanical flexibility, and intrinsic piezoelectricity of these InSeBr-type 2D Janus monolayers are comprehensively investigated by first-principles calculations. Our calculations show that the stable InSeBr-type monolayers exhibit ultrahigh mechanical flexibility with low Young's moduli. Due to the amazing flexibility of the InSeBr monolayer with an ultra-low Young's modulus of 0.81 N m⁻¹, the piezoelectric strain coefficient d₁₁ can reach 10³ pm V⁻¹ orders of magnitude (around 2361–3224 pm V⁻¹), which is larger than those of reported 2D materials and even superior to those of conventional perovskite bulk materials. Such a superior piezoelectric response of InSeBr-type monolayers could facilitate their practical applications in sensors and energy harvesters.