Dislocation Structure and Mobility in the Layered Semiconductor InSe: a First-Principles Study

Abstract

The structure and mobility of dislocations in the layered semiconductor InSe is studied within a multiscale approach based on generalized Peierls-Nabarro model with material-specific parametrization derived from first principles. The plasticity of InSe turns out to be attributed to peculiarities of the generalized stacking fault relief for the interlayer dislocation slips such as existence of the stacking fault with a very low energy and low energy barriers. Our results give a consistent microscopic explanation of recently observed (2020 Science 369, 542) exceptional plasticity of InSe. © 2021 The Author(s). Published by IOP Publishing Ltd.