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Pd2Se3 Monolayer: A Promising Two-Dimensional Thermoelectric Material with Ultralow Lattice Thermal Conductivity and High Power Factor

Naghavi, S. Shahab ; He, Jiangang ; Xia, Yi ; Wolverton, Chris

Chemistry of materials, 2018-08, Vol.30 (16), p.5639-5647 [Periódico revisado por pares]

United States: American Chemical Society

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  • Título:
    Pd2Se3 Monolayer: A Promising Two-Dimensional Thermoelectric Material with Ultralow Lattice Thermal Conductivity and High Power Factor
  • Autor: Naghavi, S. Shahab ; He, Jiangang ; Xia, Yi ; Wolverton, Chris
  • Assuntos: Band structure ; MATERIALS SCIENCE ; Monolayers ; Oligomers ; Palladium ; Phonons
  • É parte de: Chemistry of materials, 2018-08, Vol.30 (16), p.5639-5647
  • Notas: USDOE Office of Science (SC), Basic Energy Sciences (BES)
    SC0014520
  • Descrição: A high power factor and low lattice thermal conductivity are two essential ingredients of highly efficient thermoelectric materials. Although monolayers of transition-metal dichalcogenides possess high power factors, high lattice thermal conductivities significantly impede their practical applications. Our first-principles calculations show that these two ingredients are well fulfilled in the recently synthesized Pd2Se3 monolayer, whose crystal structure is composed of [Se2]2– dimers, Se2– anions, and Pd2+ cations coordinated in a square-planar manner. Our detailed analysis of third-order interatomic force constants reveals that the anharmonicity and soft phonon modes associated with covalently bonded [Se2]2– dimers lead to ultralow lattice thermal conductivities in Pd2Se3 monolayers (1.5 and 2.9 W m–1 K–1 along the a- and b-axes at 300 K, respectively), which are comparable to those of high-performance bulk thermoelectric materials such as PbTe. Moreover, the “pudding-mold” type band structure, caused by Pd2+ (d8) cations coordinated in a square-planar crystal field, leads to high power factors in Pd2Se3 monolayers. Consequently, both electron- and hole-doped thermoelectric materials with a considerably high zT can be achieved at moderate carrier concentrations, suggesting that Pd2Se3 is a promising two-dimensional thermoelectric material. Our results suggest that hierarchical chemical bonds, that is, coexistence of different types of chemical bonds, combined with a square-planar crystal field is a promising route for designing high-efficiency thermoelectric materials.
  • Editor: United States: American Chemical Society
  • Idioma: Inglês
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