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. plasticity turns out to be attributed peculiarities stacking fault relief for interlayer dislocation slips such as existence very low energy barriers. Our results give consistent microscopic explanation recently observed (2020 Science 369 , 542) exceptional InSe.