Thermoelectric (TE) performance of the Janus ZrSSe monolayer
under
biaxial strain is systematically explored by the first-principles
approach and Boltzmann transport theory. Our results show that the
Janus ZrSSe monolayer has excellent chemical, dynamical, thermal,
and mechanical stabilities, which provide a reliable platform for
strain tuning. The electronic structure and TE transport parameters
of the Janus ZrSSe monolayer can be obviously tuned by biaxial strain.
Under 2% tensile strain, the optimal power factor PF of the n-type-doped
Janus ZrSSe monolayer reaches 46.36 m W m–1 K–2 at 300 K. This value is higher than that of the most
classical TE materials. Under 6% tensile strain, the maximum ZT values
for the p-type- and n-type-doped Janus ZrSSe monolayers are 4.41 and
4.88, respectively, which are about 3.83 and 1.49 times the results
of no strain, respectively. Such high TE performance can be attributed
to high band degeneracy and short phonon relaxation time under strain,
causing simultaneous increase of the Seebeck coefficient and suppression
of the phonon thermal transport. Present work demonstrates that the
Janus ZrSSe monolayer is a promising candidate as a strain-tunable
TE material and stimulates further experimental synthesis.
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