Pd2Se3 Monolayer: A Promising Two-Dimensional Thermoelectric Material with Ultralow Lattice Thermal Conductivity and High Power Factor
By S. Naghavi, Jiangang He, Yi Xia, Chris Wolverton. Chemistry of Materials, 2018
133 citations recorded by the source corpus.
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...
Subfields: Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/a187b3d70958c7f0b41f4a75fafff90474da0ee3
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In Materials Chemistry
Citations in the corpus
- Survey of ab initio phonon thermal transport (2018, background): “(silicene, germanene, stanene and graphane [15,104,155,163,174]), hexagonal BN [105,163], SnSe [8,54,134], Pd2Se3 [175], InSe [176,177], MXenes [178,179], and borophene and borophane [180e182], to name a few.”