Enhancement of thermoelectric efficiency of $T\text\ensuremath-\mathrmHfSe_2$ via nanostructuring

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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 languageEnglish
JournalPhys. Rev. B
Publication statusPublished - 2021
Peer-reviewedYes

External IDs

Scopus 85099249653

Keywords