The influence of Zn vacancy on thermal conductivity of β-Zn4Sb3: A molecular dynamics study

► The lattice stability of β-Zn4Sb3 decreases remarkably with the growing vacancy. ► 10% Zn vacancy leads to its low thermal conductivity and structural instability. ► Interstitial Zn atoms in β-Zn4Sb3 mainly stabilize the crystal structure.