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Title: Ballistic thermoelectric properties of monolayer semiconducting transition metal dichalcogenides and oxides
Authors: Özbal, Gözde
Senger, Ramazan Tuğrul
Sevik, Cem
Sevinçli, Haldun
Özbal, Gözde
Senger, Ramazan Tuğrul
Sevik, Cem
Sevinçli, Haldun
Izmir Institute of Technology. Physics
Izmir Institute of Technology. Mathematics
Issue Date: 2019
Publisher: American Physical Society
Abstract: Combining first-principles calculations with Landauer-Mittiker formalism, ballistic thermoelectric transport properties of semiconducting two-dimensional transition metal dichalcogenides (TMDs) and oxides (TMOs) (namely MX2 with M = Cr, Mo, W, Ti, Zr, Hf; X = O, S, Se, Te) are investigated in their 2H and 1T phases. Having computed structural, as well as ballistic electronic and phononic transport properties for all structures, we report the thermoelectric properties of the semiconducting ones. We find that 2H phases of four of the studied structures have very promising thermoelectric properties, unlike their 1T phases. The maximum room temperature p-type thermoelectric figure of merit (ZT) of 1.57 is obtained for 2H-HfSe2, which can be as high as 3.30 at T = 800 K. Additionally, 2H-ZrSe2, 2H-ZrTe2, and 2H-HfS2 have considerable ZT values (both nand p-type), that are above 1 at room temperature. The 1T phases of Zr and Hf-based oxides possess relatively high power factors, however their high lattice thermal conductance values limit their ZT values to below 1 at room temperature.
Description: Sevik, Cem/0000-0002-2412-9672
WOS: 000480389100007
ISSN: 2469-9950
Appears in Collections:Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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