Fe Doping of Γ-Cui: Engineering of Thermoelectric Properties Via the Complex Defect Formation

34 Pages Posted: 24 Apr 2024

See all articles by Seokyeong Byeon

Seokyeong Byeon

affiliation not provided to SSRN

Kacper Pryga

affiliation not provided to SSRN

Jinhee Kim

Kyung Hee University - Institute of Natural Sciences

Jong-Soo Rhyee

Kyung Hee University - Institute of Natural Sciences

Kamila Komędera

affiliation not provided to SSRN

Bartlomiej Wiendlocha

AGH University of Science and Technology

Hyungyu Jin

Pohang University of Science and Technology (POSTECH)

Abstract

We investigated the effects of Fe doping in a CuI system comprising relatively inexpensive and abundant elements, primarily to leverage the potential performance enhancement indicated by enhanced power factor of Fe doping in previous research and to explore the possibility of modifying the electronic band structure due to magnetic properties of Fe atoms. Our observations indicate that CuI, which exhibits p-type behavior owing to its intrinsic Cu vacancies, forms even more Cu vacancies when doped with Fe atoms, suggesting that CuI, despite its wide bandgap of approximately 3 eV, exhibits heavily doped semiconductor-type behavior. This is related to a complex behavior of Fe impurity, as only a fraction of Fe substitutes Cu with the majority located at the interstitial sites catalyzing the formation of Cu vacancies. Modifications of band structure due to Fe doping is realized enhancing the effective mass by approximately two times that of the undoped system. This adaptation minimizes the reduction in the Seebeck coefficient owing to the increased carrier concentration and yields a significant enhancement in the electrical conductivity by an order of magnitude. Additionally, introducing Fe atoms resulted in a finer nanostructure of the CuI system, amplifying boundary scattering and consequently playing a substantial role in reducing thermal conductivity. Through these combined effects, we realized a strategy of the ‘Phonon-glass-electron-crystal’, underpinning a marked enhancement in thermoelectric performance.

Keywords: Thermoelectric, Wide-gap semiconductor, Point defect, Localization band, Nanostructure

Suggested Citation

Byeon, Seokyeong and Pryga, Kacper and Kim, Jinhee and Rhyee, Jong-Soo and Komędera, Kamila and Wiendlocha, Bartlomiej and Jin, Hyungyu, Fe Doping of Γ-Cui: Engineering of Thermoelectric Properties Via the Complex Defect Formation. Available at SSRN: https://ssrn.com/abstract=4805344 or http://dx.doi.org/10.2139/ssrn.4805344

Seokyeong Byeon

affiliation not provided to SSRN ( email )

No Address Available

Kacper Pryga

affiliation not provided to SSRN ( email )

No Address Available

Jinhee Kim

Kyung Hee University - Institute of Natural Sciences ( email )

Jong-Soo Rhyee

Kyung Hee University - Institute of Natural Sciences ( email )

Korea, Republic of (South Korea)

Kamila Komędera

affiliation not provided to SSRN ( email )

No Address Available

Bartlomiej Wiendlocha

AGH University of Science and Technology ( email )

30 Mickiewicza Av.
Kraków, 30-059
Poland

Hyungyu Jin (Contact Author)

Pohang University of Science and Technology (POSTECH) ( email )

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