Van der Waals semiconductor InSe plastifies by phase transformation

Abstract

Inorganic semiconductor materials are integral to various modern technologies, yet their brittleness and limited deformability/processability pose a significant challenge in the development of flexible, wearable, and miniaturized electronics. The recent discovery of room-temperature plasticity in a few inorganic semiconductors offers a promising pathway to address this challenge, but the deformation mechanisms of these materials remain unclear. Here, we investigate the deformation of InSe, a two-dimensional (2D) van der Waals (vdW) semiconductor with substantial plasticity. By developing a machine-learned deep potential, we perform atomistic simulations that capture the deformation features of hexagonal InSe upon out-of-plane compression. Surprisingly, we discover that InSe plastifies through a so-far unrecognized martensitic phase transformation; that is, the layered hexagonal structure is converted to a tetragonal lattice with specific orientation relationship. This observation is corroborated by high-resolution experimental observations and theory. It suggests a change of paradigm, where the design of new plastically-deformable inorganic semiconductors should focus on compositions and structures that favor phase transformations rather than traditional dislocation slip.