Enhancement of thermoelectric efficiency of T-HfSe2 via nanostructuring
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Contributors
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 HfSe2 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.
Details
Original language | English |
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Article number | 014104 |
Journal | Phys. Rev. B |
Volume | 103 |
Issue number | 1 |
Publication status | Published - 11 Jan 2021 |
Peer-reviewed | Yes |
Externally published | Yes |
External IDs
Scopus | 85099249653 |
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unpaywall | 10.1103/physrevb.103.014104 |
Mendeley | 9cb996e1-3bb7-381e-a483-4372168db13d |