Ab initio simulation studies on the room-temperature ferroelectricity in two-dimensional β-phase GeS

Abstract

Stable ferroelectricity with an in-plane spontaneous polarization of 2.00 × 10−10 C/m is found in two-dimensional (2D) β-GeS monolayers from theoretical calculations, which can be effectively tuned by the applied tensile strains. The Curie temperature of the monolayer is evaluated to be 358 K by ab initio molecular dynamics simulations. Remarkably, the 2D ferroelectricity is found to exist in 2D few-layer β-GeS nanosheets which could be synthesized in experiments. The strong spontaneous polarization and giant pyroelectric coefficient accompanied by the appearance of phase transition near room temperature facilitate the development of β-GeS monolayers or nanosheets for applications in ferroelectric, pyroelectric, and piezoelectric devices with superior performance.