Twin boundary (TB) engineering has been widely applied to enhance the strength and plasticity of metals and alloys, but is rarely adopted in thermoelectric (TE) semiconductors. Our previous first-principles results showed that nanotwins can strengthen TE Indium Antimony (InSb) through In–Sb covalent bond rearrangement at the TBs. Herein, we further show that shear-induced deformation twinning enhances plasticity of InSb. We demonstrate this by employing large-scale molecular dynamics (MD) to follow the shear stress response of flawless single-crystal InSb along various slip systems. We observed that the maximum shear strain for the $$(111)[11\bar 2]$$
(
111
)
[
11
2
¯
]
slip system can be up to 0.85 due to shear-induced deformation twinning. We attribute this deformation twinning to the “catching bond” involving breaking and re-formation of In–Sb bond in InSb. This finding opens up a strategy to increase the plasticity of TE InSb by deformation twinning, which is expected to be implemented in other isotypic III–V semiconductors with zinc blende structure.
Simultaneously improving the mechanical and thermoelectric (TE) properties is significant for the engineering applications of inorganic TE materials. In this work, a novel nanodomain strategy is developed for Ag2Te compounds to yield 40% and 200% improved compressive strength (160 MPa) and fracture strain (16%) when compared to domain‐free samples (115 MPa and 5.5%, respectively). The domained samples also achieve a 45% improvement in average ZT value. The domain boundaries (DBs) provide extra sites for dislocation nucleation while pinning the dislocation movement, resulting in superior strength and ductility. In addition, phonon scattering induced by DBs suppresses the lattice thermal conductivity of Ag2Te and also reduces the weighted mobility. These findings provide new insights into grain and DB engineering for high‐performance inorganic semiconductors with robust mechanical properties.
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