<i>Ab initio</i> description of the thermoelectric properties of heterostructures in the diffusive limit of transport

Hinsche, N. F.; Rittweger, Florian; Hölzer, Martin; Zahn, Peter; Ernst, A.; Mertig, Ingrid

doi:10.1002/pssa.201532410

Cited by 7 publications

(7 citation statements)

References 92 publications

(171 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…On the basis of the transport relaxation times, the electronic transport properties are subsequently obtained by solving a linearized Boltzmann equation in relaxation time approximation (RTA) under the explicit influence of electron-phonon scattering as introduced in [17,[36][37][38]. The components of the electrical conductivity tensor can be stated as…”

Section: Transport Propertiesmentioning

confidence: 99%

Electron–phonon interaction and transport properties of metallic bulk and monolayer transition metal dichalcogenide TaS ₂

Hinsche¹,

Thygesen²

2017

2D Mater.

View full text Add to dashboard Cite

Transition metal dichalcogenides have recently emerged as promising two-dimensional materials with intriguing electronic properties. Existing calculations of intrinsic phonon-limited electronic transport so far have concentrated on the semicondcucting members of this family. In this paper we extend these studies by investigating the influence of electron-phonon coupling on the electronic transport properties and band renormalization of prototype inherent metallic bulk and monolayer TaS2. Based on density functional perturbation theory and semi-classical Boltzmann transport calculations, promising room temperature mobilities and sheet conductances are found, which can compete with other established 2D materials, leaving TaS2 as promising material candidate for transparent conductors or as atomically thin interconnects. Throughout the paper, the electronic and transport properties of TaS2 are compared to those of its isoelectronic counterpart TaSe2 and additional informations to the latter are given. We furthermore comment on the conventional superconductivity in TaS2, where no phonon-mediated enhancement of TC in the monolayer compared to the bulk state was found. A. IntroductionSucceeding the many advances in fundamental science and applications of graphene, other two-dimensional materials, especially the transition-metal dichalcogenides (TMDs), have attracted remarkable interest for their appealing electrical, optical and mechanical properties. TMDs form layered compounds having a metal layer sandwiched between two chalcogen layers. These monolayers are weakly bound to each other by the dispersive van der Waals interaction, leading to a quasi-twodimensional behavior in the monolayers 1,2 . Among the TMDs, exfoliated semi-conducting materials, e.g. MoS 2 and WS 2 , have been extensively in focus for their promising electronic mobilities and thus a high potential in thin-film transistor applications [3][4][5] . Recently metallic TMDs are in focus for their potential as transparent conductive electrodes and gained increasing importance for information-, optoelectronic-and energy-applications 6,7 . Crucial requirements for these are high electrical conductivity and high transparency; properties that are often contradicting.Based on density functional theory and semi-classical Boltzmann transport, we will elaborate and discuss the influence of electron-phonon coupling onto the electronic transport properties and band renormalization of prototype metallic bulk and monolayer TaS 2 and compare it to conventionally used two-dimensional and bulk materials. Additional details on to the isoelectronic counterpart monolayer TaSe 2 are given along the discussion and can be found in the supplemental material 8 . Furthermore the influence of low-dimensionality on the phononmediated superconductivity in metallic TaS 2 will be discussed. While the Mermin-Wagner theorem 9-11 suggests that in two-dimensional systems no superconductivity, or even an enhancement compared to its bulk state, should be observed, opposite trends have bee...

show abstract

Section: Transport Propertiesmentioning

confidence: 99%

Electron–phonon interaction and transport properties of metallic bulk and monolayer transition metal dichalcogenide TaS ₂

Hinsche¹,

Thygesen²

2017

2D Mater.

View full text Add to dashboard Cite

show abstract

“…Furthermore, a relatively large Thomson coefficient ∼ 150 µVK −1 at 300 K is predicted in a p-type Bi 2 Te 3 by experiments [13] and first-principles calculation [14]. This Thomson coefficient could be even more enhanced for wide-gap semiconductors with very low carrier concentrations [10,14]. However, as seen in Table II, the low carrier concentrations lead to increasing of electrical resistivity, which generates a huge Joule heating reflected by φ T = 0.92.…”

Section: Bi 2 Tementioning

confidence: 86%

“…Bismuth telluride, Bi 2 Te 3 , is a commercial material typically used for the Peltier cooler and Seebeck power generator because Bi 2 Te 3 has the top-level value of ZT around room temperature [13]. Furthermore, a relatively large Thomson coefficient ∼ 150 µVK −1 at 300 K is predicted in a p-type Bi 2 Te 3 by experiments [13] and first-principles calculation [14]. This Thomson coefficient could be even more enhanced for wide-gap semiconductors with very low carrier concentrations [10,14].…”

Section: Bi 2 Tementioning

confidence: 99%

Temperature profile of the Thomson-effect-induced heat release/absorption in junctionless single conductors

Chiba¹,

Iguchi²,

Komine³

et al. 2022

Preprint

View full text Add to dashboard Cite

The Thomson effect induces heat release or absorption under the simultaneous application of a charge current and a temperature gradient to conductors. Although a thermoelectric Thomson device can be a simple temperature modulator without constructing heterojunction structure, in contrast to the Seebeck and Peltier effects, the thermoelectric performance of the Thomson effect driven by an external temperature difference has not been formulated so far. Here, we present an efficiency formula, i.e., coefficient of performance (COP) for the Thomson device. Based on the formulation, we find that COP of the Thomson device is characterized not only by the Thomson coefficient but also by the Seebeck coefficient. We show that the Thomson device can exhibit large COP for the cooling operation even if the conductor has a small Seebeck coefficient. We also present a more realistic discussion on COP of the Thomson device with material parameters. The proposed formula will provide a new guideline for finding thermoelectric materials.

show abstract

“…Thermoelectric Transport Coefficients Following Refs. 1,2,8 we write the linear transport formalism using a general Transport spectral function w(E). This is not restricted to diffusive transport and solving a quasiclassical Boltzmann equation.…”

Section: Methods and Assumptionsmentioning

confidence: 99%

Universal Limits of Thermopower and Figure of Merit from Transport Energy Statistics

Zahn

2018

Preprint

Self Cite

View full text Add to dashboard Cite

The search for new thermoelectric materials aims at improving their power and efficiency, as expressed by thermopower S and figure of merit ZT . By considering a very general transport spectral function W (E), expressions for S and ZT can be derived, which contain the statistical weights of an effective distribution function only, see Refs. [1][2][3] .We assumption of a Lorentzian shape with width k B T resulting from the electron-phonon coupling allows to estimate an upper limit of S and ZT independent on the microscopic mechanisms of the transport process. A simple estimate for an upper limit of the thermopwer S is derived from formula. It is given by 3 times the unit of the thermopower k b /e which is about 250 µV /K.We consider different systems which represent the general features of the electronic structure of thermoelectric relevant materials very well. The transport integrals were evaluated varying the band gap size and the chemical potential position. For all cases upper limits for both, the thermopower and the figure of merit, are obtained. The universal limit of |S| is given by 1.88 in units of k B /e, which is about 160 µV /K. The universal limit for ZT is obtained by about 1.11, which is in good agreement with available thermoelectric systems and devices.

show abstract

Ab initio description of the thermoelectric properties of heterostructures in the diffusive limit of transport

Cited by 7 publications

References 92 publications

Electron–phonon interaction and transport properties of metallic bulk and monolayer transition metal dichalcogenide TaS ₂

Electron–phonon interaction and transport properties of metallic bulk and monolayer transition metal dichalcogenide TaS ₂

Temperature profile of the Thomson-effect-induced heat release/absorption in junctionless single conductors

Universal Limits of Thermopower and Figure of Merit from Transport Energy Statistics

Contact Info

Product

Resources

About

Ab initio description of the thermoelectric properties of heterostructures in the diffusive limit of transport

Cited by 7 publications

References 92 publications

Electron–phonon interaction and transport properties of metallic bulk and monolayer transition metal dichalcogenide TaS 2

Electron–phonon interaction and transport properties of metallic bulk and monolayer transition metal dichalcogenide TaS 2

Temperature profile of the Thomson-effect-induced heat release/absorption in junctionless single conductors

Universal Limits of Thermopower and Figure of Merit from Transport Energy Statistics

Contact Info

Product

Resources

About

Electron–phonon interaction and transport properties of metallic bulk and monolayer transition metal dichalcogenide TaS ₂

Electron–phonon interaction and transport properties of metallic bulk and monolayer transition metal dichalcogenide TaS ₂