Abstract
The intrinsic shear strength (1.25 GPa) of In4Se3 remarkably lower than those of classic thermoelectric (TE) materials such as CoSb3 (7.17 GPa), PbTe (3.46 GPa), TiNiSn (10.52 GPa), which limits the commercial applications of In4Se3 based TE materials. To improve the shear strength of single-crystalline In4Se3, we used density functional theory to study the influence of point defects on the mechanical behavior of In4Se3 under the pure shear loading. We found that doping with Ca, Ag, Yb, Pb, Zn, I, and Br can improve the shear strength of In4Se3. In particular, Ca-doped In4Se3 obtained the highest shear strength (1.43 GPa), an increase of 14.4%. These point defects can improve the van der Waals interaction between In/Se layers significantly, hence enhancing the shear strength, while the slippage between the In/Se layers is still predominating its deformation and failure. Our work offers a possibility in strengthening layered materials with robust mechanical properties.
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