Monolayer PdSe2: A promising two-dimensional thermoelectric material

Qin, Dan; Yan, Ping; Ding, Guangqian; Ge, Xu-Jin; Song, Hong-Yue; Gao, Guoying

doi:10.1038/s41598-018-20918-9

Cited by 166 publications

(159 citation statements)

References 66 publications

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“…5, together with the lines corresponding to Eqs. (16) and (17), further support our conjucture that the model T Fig. 1(a), dashed lines correspond for the system of Fig.…”

Section: Discussionsupporting

confidence: 80%

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Thermoelectric properties of gapped bilayer graphene

Suszalski

Rut²,

Rycerz³

2019

J. Phys.: Condens. Matter

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Unlike in conventional semiconductors, both the chemical potential and the band gap in bilayer graphene (BLG) can be tuned via application of external electric field. Among numerous device implications, this property also designates BLG as a candidate for high-performance thermoelectric material. In this theoretical study we have calculated the Seebeck coefficients for abrupt interface separating weakly-and heavily-doped areas in BLG, and for a more realistic rectangular sample of mesoscopic size, contacted by two electrodes. For a given band gap (∆) and temperature (T ) the maximal Seebeck coefficient is close to the Goldsmid-Sharp value |S| GS max = ∆/(2eT ), the deviations can be approximated by the asymptotic expression |S| GS max −|S|max = (kB/e)× 1 2 ln u + ln 2 − 1 2 + O(u −1 ) , with the electron charge −e, the Boltzmann constant kB, and u = ∆/(2kBT ) 1. Surprisingly, the effects of trigonal warping term in the BLG low-energy Hamiltonian are clearly visible at few-Kelvin temperatures, for all accessible values of ∆ 300 meV. We also show that thermoelectric figure of merit is noticeably enhanced (ZT > 3) when a rigid substrate suppresses out-of-plane vibrations, reducing the contribution from ZA phonons to the thermal conductivity.with f BE (T, ω) = 1/ [ exp ( ω/k B T ) − 1 ] the Bose-Einstein distribution function and T ph (ω) the phononic transmission spectrum. We calculate T ph (ω) by adopting the procedure developed by Alofi and Srivastava [30] to the two systems considered in this work (see Supplementary Information, Sec. IV ).

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“…5, together with the lines corresponding to Eqs. (16) and (17), further support our conjucture that the model T Fig. 1(a), dashed lines correspond for the system of Fig.…”

Section: Discussionsupporting

confidence: 80%

“…4(a) and 4(b) are numerically close to the approximation given by Eq. (16). Also, the data visualized in Fig.…”

Section: Discussionmentioning

confidence: 99%

Thermoelectric properties of gapped bilayer graphene

Suszalski

Rut²,

Rycerz³

2019

J. Phys.: Condens. Matter

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“…The thermal conductivity of monolayer ZrSe 2 and HfSe 2 at room temperature is 1.2 and 1.8 W m −1 K −1 , respectively, which is lower than that of monolayer ZrS 2 , of around 3.2 W m −1 K −1 . Similarly, the thermal conductivity of monolayer PdS 2 is much larger than that of monolayer PdSe 2 . It may be noticed that all these values are from theoretical calculations and more experimental work needs to be carried out to further explore the thermal transport behaviors of these TMDs.…”

Section: Thermal Properties In 2d Semiconductorsmentioning

confidence: 99%

Thermal Transport in 2D Semiconductors—Considerations for Device Applications

Zhao

Cai

Zhang

et al. 2019

Adv Funct Materials

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The discovery of graphene has stimulated the search for and investigations into other 2D materials because of the rich physics and unusual properties exhibited by many of these layered materials. Transition metal dichalcogenides (TMDs), black phosphorus, and SnSe among many others, have emerged to show highly tunable physical and chemical properties that can be exploited in a whole host of promising applications. Alongside the novel electronic and optical properties of such 2D semiconductors, their thermal transport properties have also attracted substantial attention. Here, a comprehensive review of the unique thermal transport properties of various emerging 2D semiconductors is provided, including TMDs, black‐ and blue‐phosphorene among others, and the different mechanisms underlying their thermal conductivity characteristics. The focus is placed on the phonon‐related phenomena and issues encountered in various applications based on 2D semiconductor materials and their heterostructures, including thermoelectric power generation and electron–phonon coupling effect in photoelectric and thermal transistor devices. A thorough understanding of phonon transport physics in 2D semiconductor materials to inform thermal management of next‐generation nanoelectronic devices is comprehensively presented along with strategies for controlling heat energy transport and conversion.

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“…1T, 2H, and 3R [11]. Moreover, recent studies [12][13][14][15][16][17][18][19][20] have shown that some TMDs can also exhibit orthorhombic structures, specifically pyrite and marcasite structures.…”

Section: Introductionmentioning

confidence: 99%

Layer-dependent band engineering of Pd dichalcogenides: a first-principles study

et al. 2020

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Among the families of transition metal dichalcogenides (TMDs), Pd-based TMDs have been one of the less explored materials. In this study, we investigate the electronic properties of PdX 2 (X = S, Se, or Te) bulk and thin films. The analysis of structural stability shows that the bulk and thin film (1 to 5 layers) structures of PdS 2 exhibit pyrite, while PdTe 2 exhibits 1T. Furthermore, PdSe 2 exhibits pyrite in bulk and thin films down to the bilayer. Most surprisingly, PdSe 2 monolayer transits to 1T phase. For the electronic properties of the stable bulk configurations, pyrite PdS 2 and PdSe 2 , and 1T PdTe 2 , demonstrate semi-metallic features. For monolayer, on the other hand, the stable pyrite PdS 2 and 1T PdSe 2 monolayers are insulating with band gaps of 1.399 eV and 0.778 eV, respectively, while 1T PdTe 2 monolayer remains to be semi-metallic. The band structures of all the materials demonstrate a decreasing or closing of indirect band gap with increasing thickness. Moreover, the stable monolayer band structures of PdS 2 and PdSe 2 exhibit flat bands and diverging density of states near the Fermi level, indicating the presence of van Hove singularity. Our results show the sensitivity and tunability of the electronic properties of PdX 2 for various potential applications.

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Monolayer PdSe2: A promising two-dimensional thermoelectric material

Cited by 166 publications

References 66 publications

Thermoelectric properties of gapped bilayer graphene

Thermoelectric properties of gapped bilayer graphene

Thermal Transport in 2D Semiconductors—Considerations for Device Applications

Layer-dependent band engineering of Pd dichalcogenides: a first-principles study

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