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Dislocation structure and mobility in the layered semiconductor InSe: A first-principles study

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arxiv 2107.05014 v1 pith:LW3SPWYD submitted 2021-07-11 cond-mat.mtrl-sci cond-mat.mes-hall

Dislocation structure and mobility in the layered semiconductor InSe: A first-principles study

classification cond-mat.mtrl-sci cond-mat.mes-hall
keywords insedislocationenergyfaultgeneralizedlayeredmobilityplasticity
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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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 [Science {\bf 369}, 542 (2020)] exceptional plasticity of InSe.

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