Abstract
We have investigated the effect of pressure on the structural, electronic and thermoelectric properties of Sr5Sn2As6 zintl compound using the full potential linearized augmented plane wave method and the Perdew– Burke– Ernzerhof-generalized gradient approximation and modified Becke–Johnson exchange correlation potentials. The anisotropic crystal structure is observed in the z-direction. The results show that the lattice parameters decrease and the size of the band gap increases with increasing pressure. The thermoelectric efficiency along the z-direction is better than the x-and y-directions with a maximum ZT value of 0.993 in 7.1 GPa. P-type doping of Sr5Sn2As6 has better ZT than n-type doping.
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