Two-dimensional ferroelasticity and negative Poisson's ratios in monolayer YbX (X = S, Se, Te)

Abstract

Two-dimensional ferroelastic materials and two-dimensional materials with negative Poisson's ratios have attracted great interest. Here, using first-principles calculations, we reveal monolayer YbX (X = S, Se, Te) materials that harbor both ferroelasticity and negative Poisson's ratios. Indirect wide band gaps of about 3 eV have been found in these three materials. Mechanical analysis reveals that the three materials are flexible and they possess large in-plane negative Poisson's ratios from −0.114 to −0.366. Meanwhile, the ferroelasticity in the monolayer YbX shows moderate energy barriers and strong ferroelastic signals, beneficial for applications in shape memory devices. These intriguing properties make monolayer YbX promising candidate materials for applications in nanoelectronics and nanomechanics.