Electronic, Mechanical, and thermoelectric properties of Ge/Zn co-doped SnSe: First-principles calculations

N. Al Bouzieh, M. Benkraouda, N. Amrane

Research output: Contribution to journalConference articlepeer-review


Materials based on tin selenide have attracted significant attention due to their unique properties, particularly their high ZT value. This study investigates the impact of co-doping Germanium and Zinc on the electronic, mechanical, and thermoelectric properties of SnSe crystal using first-principles calculations. The doped structure demonstrated a p-type semiconducting behavior with a triclinic stable structure, which was predicted by the calculated elastic constants. Thermoelectric properties were studied for both doped and undoped systems across a wide range of carrier concentrations and temperatures. Results showed that co-doping SnSe with Ge/Zn reduced electronic thermal conductivity at room temperature while simultaneously doubling the Seebeck coefficient. This promising combination of features suggests high thermoelectric performance for the material.

Original languageEnglish
Article number012014
JournalJournal of Physics: Conference Series
Issue number1
Publication statusPublished - 2024
Event2023 Sharjah International Conference on Physics of Advanced Materials, SICPAM 2023 - Sharjah, United Arab Emirates
Duration: Apr 25 2023Apr 27 2023

ASJC Scopus subject areas

  • General Physics and Astronomy


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