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Complex borides based on AlLiB14 as high-temperature thermoelectric compounds.

L F Wan¹, S P Beckman

¹Department of Materials Science and Engineering, Iowa State University, Ames, Iowa 50011, USA. sbeckman@iastate.edu.

Physical Chemistry Chemical Physics : PCCP

|October 23, 2014

Summary

This summary is machine-generated.

Aluminum lithium boride (AlLiB14) shows promise as a high-temperature thermoelectric material. It exhibits a high Seebeck coefficient and a figure of merit of 0.45 × 10(-3) T near 1000 K.

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Area of Science:

Materials Science
Solid State Physics
Thermoelectrics

Background:

High-temperature thermoelectric materials are crucial for waste heat recovery and power generation.
Aluminum lithium boride (AlLiB14) is an under-explored compound with potential for thermoelectric applications.

Purpose of the Study:

To investigate the thermoelectric properties of AlLiB14 using first-principles calculations.
To evaluate its potential as a high-temperature thermoelectric material.

Main Methods:

First-principles calculations were employed to determine the electronic band structure and properties.
Semiclassical Boltzmann transport theory was used to predict the Seebeck coefficient.
Elasticity-based expressions were utilized to estimate thermal conductivity.

Main Results:

AlLiB14 possesses a band gap of 2.13 eV, indicating suitable electronic properties for thermoelectricity.
A high Seebeck coefficient exceeding 200 μV K(-1) is predicted at approximately 1000 K and carrier concentrations of 1 × 10(20) cm(-3).
The thermoelectric figure of merit was approximated to be 0.45 × 10(-3) T at moderate doping levels.

Conclusions:

AlLiB14 demonstrates significant potential as a high-temperature thermoelectric material.
Its predicted performance suggests viability for energy conversion applications.
Further experimental validation is warranted to confirm these theoretical findings.