Electronic structure and thermoelectric properties of orthorhombic SrLiAs
- Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004 (China)
The electronic structure and the transport properties of orthorhombic SrLiAs were investigated using first-principles calculations and the semiclassical Boltzmann theory. It is found that the electrical conductivity along the y-direction is higher than those along other two directions, which is most likely originated from the covalent ladder-like structure formed by the Li and As atoms. Moreover, the transport properties of n-type SrLiAs are better than those of p-type one, due to the large band dispersion along the y-direction near the Fermi level. Further, the value of power factor with respect to relaxation time achieves 9.2 × 10{sup 11} W K{sup −2} m{sup −1} s{sup −1} for n-type SrLiAs along the y-direction at 1000 K with an optimal carrier concentration of 6.5 × 10{sup 20 }cm{sup −3}. The obtained minimum lattice thermal conductivity is comparable to those of other Zintl phase compounds.
- OSTI ID:
- 22308473
- Journal Information:
- Journal of Applied Physics, Vol. 116, Issue 3; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ARSENIC COMPOUNDS
ATOMS
CARRIERS
COMPUTERIZED SIMULATION
COVALENCE
DISPERSIONS
ELECTRIC CONDUCTIVITY
ELECTRONIC STRUCTURE
FERMI LEVEL
LITHIUM COMPOUNDS
ORTHORHOMBIC LATTICES
POWER FACTOR
RELAXATION TIME
SEMICLASSICAL APPROXIMATION
STRONTIUM COMPOUNDS
THERMAL CONDUCTIVITY
THERMOELECTRIC PROPERTIES