Journal
PHYSICAL REVIEW MATERIALS
Volume 3, Issue 1, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.3.015403
Keywords
-
Categories
Funding
- US Department of Energy [DE-SC0014520]
- Extreme Science and Engineering Discovery Environment (National Science Foundation) [ACI-1548562]
- National Energy Research Scientific Computing Center (US Department of Energy) [DE-AC02-05CH11231]
- U.S. Department of Energy (DOE) [DE-SC0014520] Funding Source: U.S. Department of Energy (DOE)
Ask authors/readers for more resources
Efficient thermoelectric materials require a rare and contraindicated combination of materials properties: large electrical conductivity, large Seebeck coefficient, and low thermal conductivity. One strategy to achieve the first two properties is via low-energy electronic bands containing both flat and dispersive parts in different regions of crystal momentum space, known as a pudding-mold band structure. Here, we illustrate that BaPdS2 successfully achieves the pudding-mold band structure for the valence band, contributing to a large p-type thermoelectric power factor, due to its anisotropic crystal structure containing zigzag chains of edge-sharing square planar PdS4 units; large power factor is achieved for n-type doping as well due to band convergence. In addition, BaPdS2 exhibits ultralow lattice thermal conductivity, and thus also achieves the third property, due to extremely soft and anharmonic interactions in its transverse acoustic phonon branch. We predict a remarkably large thermoelectric figure of merit, with peak values between 2 and 3 for two of the three crystallographic directions, suggesting BaPdS2 warrants experimental investigation.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available