Abstract
Abstract
The thermoelectric properties of
Sn
2
SSe
are investigated via band engineering using Ge alloying. In this work, the electronic and thermoelectric properties of
Sn
2
SSe
doped with Ge at different concentrations (x=0, 0.25, 0.5, 0.75, and 1) are investigated using density functional theory and Boltzmann transport theory. At 300K, the Seebeck coefficient and electrical conductivity are enhanced with Ge alloying from −960μV/K to −1535 μV/K and from 3.4 × 105 S/cm to 4.1 × 105 S/cm respectively. However, the lowest value of lattice thermal conductivity is observed at 700 K which is 2.7W/mK. At x = 1, A remarkably high ZT value 1.7 is achieved at 700 K for
Sn
2
(
1
−
x
)
Ge
2
(
x
)
SSe
. The high ZT value is 1.8 times greater than pure compound.
Funder
King Saud University, Riyadh, Saudi Arabia