In:
Physical Chemistry Chemical Physics, Royal Society of Chemistry (RSC), Vol. 24, No. 46 ( 2022), p. 28250-28256
Abstract:
In energy conversion techniques, two-dimensional (2D) thermoelectric materials with high performance are strongly required. This study scrutinizes the electronic and thermoelectric properties of 2D single-layer (1L) ZrTeSe 4 based on first-principles calculations combined with Boltzmann transport theory. First-principles molecular dynamics simulations and phonon calculations confirm the thermodynamic stability of 1L-ZrTeSe 4 . Furthermore, the electron mobility of 1L-ZrTeSe 4 is calculated to be ∼5706 cm 2 V −1 s −1 , which is much higher than that of the typical 2D semiconducting materials. Intriguingly, the calculated lattice thermal conductivity of 1L-ZrTeSe 4 is found to be 3.16 W m −1 K −1 at room temperature, which is relatively smaller than that of 2D transition metal dichalcogenides. The maximum figure of merit ZT of 1L-ZrTeSe 4 at 900 K is ∼0.8 for both p- and n-type doping at optimal carrier concentrations. As ZT could be improved through the manipulation of its electronic structure, this is an important clue indicating the enormous potential of 1L-ZrTeSe 4 in thermoelectric application.
Type of Medium:
Online Resource
ISSN:
1463-9076
,
1463-9084
Language:
English
Publisher:
Royal Society of Chemistry (RSC)
Publication Date:
2022
detail.hit.zdb_id:
1476283-3
detail.hit.zdb_id:
1476244-4
detail.hit.zdb_id:
1460656-2
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