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Researchers improve thermoelectric efficiency of SnTe

Band and PDOS construction of pristine SnTe compound. Contour maps of vitality distinction in mild and heavy bands and band hole with various relative on-site energies of the cation and anion s and p orbitals. Credit: Zhang Xuemei

Thermoelectric materials (TE) realizes the conversion of electrical energy from waste warmth. Since SnTe comprises toxic-free components and possesses the high-symmetry rock salt crystal construction, it has gained a lot consideration within the thermoelectric subject. However, the pristine SnTe compound suffers from the poor electrical properties because of the excessive intrinsic service focus, the small band hole, and huge vitality distinction between mild (L) and heavy (Σ) bands.

Therefore, trying to find the efficient dopants and exploring the affect mechanism of dopants on the thermoelectric properties (electrical properties) of SnTe are of nice significance for additional enhancing its thermoelectric efficiency.

Researchers led by Prof. Zhang Yongsheng from the Hefei Institutes of Physical Science of the Chinese Academy of Sciences lately discovered that the screened As/Sb components can facilitate not solely the band convergence of sunshine and heavy bands (Delta E(L-Σ)) but additionally growing the band hole (Eg) of SnTe, which improved its thermoelectric properties. Results have been printed in Chemistry of Materials.

After scrutinizing the digital construction of SnTe and analyzing the dominant orbital contributions for valance band most and conduction band minimal, the researchers used cation substitution to regulate the thermoelectric properties of SnTe.

It is time-consuming to make use of Density Functional Theory supercell calculations to contemplate the consequences of many various defects or dopants on the digital buildings of SnTe. Therefore, they constructed the straightforward tight binding mannequin to rapidly examine the affect of varied trivalent cations on the band construction, and screened the efficient dopants of As and Sb, which not solely diminished the Delta E(L-Σ), but additionally elevated Eg of SnTe.

Researchers enhance thermoelectric performance of SnTe
Unfolded band buildings of Ge/As co-doping in SnTe. Credit: Zhang Xuemei

With band structure modifications, {the electrical} properties of SnTe have been considerably improved.

They additional synthesized the expected samples to confirm their thermoelectric properties. The result’s encouraging. Ge-Sb or Ge-As co-doping in SnTe is favorable for the development of Seebeck coefficients, energy issue, and the zT worth. Besides, Ge-As co-doping in SnTe possesses the excessive weighted mobility and conversion effectivity.

Researchers enhance thermoelectric performance of SnTe
ZT values (a), calculated (b) weighted mobility and (c) conversion effectivity for the pristine SnTe, and Ge-Sb/As codoped SnTe compounds. Credit: Zhang Xuemei

Their work gives a strategy to effectively display screen the promising codopants within the SnTe-based supplies and detect necessary candidates to enhance the thermoelectric energy era and conversion effectivity.

Tapping into waste heat for electricity by nanostructuring thermoelectric materials

More data:
Xuemei Zhang et al, Band Engineering SnTe through Trivalent Substitutions for Enhanced Thermoelectric Performance, Chemistry of Materials (2021). DOI: 10.1021/acs.chemmater.1c03198

Researchers improve thermoelectric efficiency of SnTe (2021, December 13)
retrieved 13 December 2021
from https://phys.org/news/2021-12-thermoelectric-snte.html

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