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The thermoelectric properties of two typical SiGe nanotubes are investigatedusing a combination of density functional theory, Boltzmann transport theory,and molecular dynamics simulations. Unlike carbon nanotubes, these SiGenanotubes tend to have gear-like geometry, and both the (6, 6) and (10, 0)tubes are semiconducting with direct band gaps. The calculated Seebeckcoefficients as well as the relaxation time of these SiGe nanotubes aresignificantly larger than those of bulk thermoelectric materials. Together withsmaller lattice thermal conductivity caused by phonon boundary and alloyscattering, these SiGe nanotubes can exhibit very good thermoelectricperformance. Moreover, there are strong chirality and temperature dependence ofthe ZT values, which can be optimized to 4.9 at room temperature and furtherenhanced to 5.4 at 400 K for the armchair (6, 6) tube.

Theoretical study of the thermoelectric properties of SiGe nanotubes