PdSe Monolayer: A Promising Two Dimensional Thermoelectric Material with Ultralow Lattice Thermal Conductivity and High Power Factor
arXiv:1804.06756 · doi:10.1021/acs.chemmater.8b01914
Abstract
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 PdSe monolayer, whose crystal structure is composed of [Se] dimers, Se anions, and Pd 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 [Se] dimers lead to ultra-low lattice thermal conductivities in PdSe monolayers (1.5 and 2.9 WmK along the - and -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 Pd () cations coordinated in a square planar crystal field, leads to high power factors in PdSe monolayers. Consequently, both electron and hole doped thermoelectric materials with a considerably high can be achieved at moderate carrier concentrations, suggesting that PdSe is a promising two-dimensional thermoelectric material.
arXiv comment6 pages, 5 figures, 1 tables
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