Strain Tunable Thermoelectric Material: Janus ZrSSe Monolayer

Abstract

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.

Advances in Nanoparticle-Enhanced Thermoelectric Materials from Synthesis to Energy Harvesting: A Review

“…This strain-induced band degeneracy and phonon suppression contribute to its high-power factor and figure of merit values. Consequently, the Janus ZrSSe monolayer shows great potential as a viable option for adjustable thermoelectric applications …”

“…Consequently, the Janus ZrSSe monolayer shows great potential as a viable option for adjustable thermoelectric applications. 122 …”

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Strain-induced phase transitions and high carrier mobility in two-dimensional Janus MGeSN2 (M = Ti, Zr, and Hf) structures: first-principles calculations

“…The high thermoelectric performance under strain was attributed to a short phonon relaxation time and high band degeneracy, leading to the suppression of thermal transport and an increase of the Seebeck coefficient. 28 Kumari et al also applied compressive and tensile strains to Janus Ti XY with X/Y = S, Se, Te and investigated their effects on the transport and electronic properties. 29 The results showed that the applied strain had a favorable effect on the band structures of the monolayers.…”