Elucidating the Role of Stacking Faults in TlGaSe\(_{2}\) on its Thermoelectric Properties

Thermoelectric materials are of great interest for heat energy harvesting applications. One such promising material is TlGaSe\(_{2}\), a p-type semiconducting ternary chalcogenide. Recent reports show it can be processed as a thin film, opening the door for large-scale commercialization. However, Tl...

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Bibliographic Details
Published in:arXiv.org 2024-05
Main Authors: Simonian, Tigran, Ahin Roy, Bajaj, Akash, Dong, Rui, Zheng, Lei, Sofer, Zdeněk, Sanvito, Stefano, Nicolosi, Valeria
Format: Article
Language:English
Subjects:
Carrier density
Commercialization
Density functional theory
Electron transport
Energy harvesting
First principles
P-type semiconductors
Stacking faults
Thermoelectric materials
Thin films
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Summary:Thermoelectric materials are of great interest for heat energy harvesting applications. One such promising material is TlGaSe\(_{2}\), a p-type semiconducting ternary chalcogenide. Recent reports show it can be processed as a thin film, opening the door for large-scale commercialization. However, TlGaSe\(_{2}\) is prone to stacking faults along the [001] stacking direction and their role in its thermoelectric properties has not been understood to date. Herein, TlGaSe\(_{2}\) is investigated via (scanning) transmission electron microscopy and first-principles calculations. Stacking faults are found to be present throughout the material, as density functional theory calculations reveal a lack of preferential stacking order. Electron transport calculations show an enhancement of thermoelectric power factors when stacking faults are present. This implies the presence of stacking faults is key to the material's excellent thermoelectric properties along the [001] stacking direction, which can be further enhanced by doping the material to hole carrier concentrations to approx. 10\(^{19}\) cm\(^{-3}\).
ISSN:2331-8422