Strain Tunable Thermoelectric Material: Janus ZrSSe Monolayer.
Langmuir
; 39(7): 2719-2728, 2023 Feb 21.
Article
en En
| MEDLINE
| ID: mdl-36753560
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.
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Colección:
01-internacional
Banco de datos:
MEDLINE
Idioma:
En
Revista:
Langmuir
Asunto de la revista:
QUIMICA
Año:
2023
Tipo del documento:
Article
País de afiliación:
China