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https://hdl.handle.net/11147/11801
Title: | Enhancement of thermoelectric efficiency of T-HfSe2 via nanostructuring | Authors: | Ünsal, Elif Senger, Ramazan Tuğrul Sevinçli, Haldun |
Keywords: | Nanoribbons Hafnium compounds Ab initio calculations |
Publisher: | American Physical Society | Abstract: | In this work, ab initio calculations based on density functional theory and the Landauer formalism are carried out to investigate ballistic thermoelectric properties of T-HfSe2 nanoribbons (NRs). The zigzag-edged NRs are metallic, and they are not included in this study. The armchair NRs possess two types of edge symmetries depending on the number of atoms present in a row; odd-numbered NRs have mirror symmetry, whereas the even-numbered NRs have glide reflection symmetry. The armchair-edged NRs are dynamically stable and show semiconducting properties with varying band gap values in the infrared and visible regions. Detailed transport analyses show that the n-type Seebeck coefficient and the power factor differ because of the structural symmetry, whereas the p-type thermoelectric coefficients are not significantly influenced. It is shown that the phonon thermal conductance is reduced to a third of its two-dimensional value via nanostructuring. The p-type Seebeck coefficient and the power factor for T-phase HfSe(2 )are enhanced in NRs. We report that the p-type ZT value of HfSe2 NRs at 300 and 800 K are enhanced by factors of 4 and 3, respectively. | URI: | https://doi.org/10.1103/PhysRevB.103.014104 https://hdl.handle.net/11147/11801 |
ISSN: | 2469-9950 2469-9969 |
Appears in Collections: | Materials Science and Engineering / Malzeme Bilimi ve Mühendisliği Physics / Fizik Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection |
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File | Size | Format | |
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PhysRevB.103.014104.pdf | 3.39 MB | Adobe PDF | View/Open |
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