Electronic structure and transport anisotropy of Bi<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>Te<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>and Sb<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>Te<mml:math xmlns:mml="http://www.w3.org/199

Yavorsky, B. Yu.; Hinsche, N. F.; Mertig, Ingrid; Zahn, Peter

doi:10.1103/physrevb.84.165208

Cited by 136 publications

(96 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The fundamental band gap was calculated to be 0.09 eV and it is direct in nature, with the VBM and CBM both located at the Γ-point similar to a previous GGA study [53]. The location of the VBM/CBM and nature of the band structure does not change with the inclusion of SOC as suggested previously [52].…”

Section: Sb 2 Tesupporting

confidence: 51%

“…For Sb 2 Te 3 , theoretical studies have focused on explaining the thermoelectric properties and the effect of uniaxial pressure on its band structure [20,21,51,52]. The calculated band structure of Sb 2 Te 3 is in contention as some reports have shown that it is a direct band gap material at Γ (0.14 eV) [53], while others have indicated that its VBM and CBM are off set from the high symmetry points in the Z-F and Γ-Z directions, respectively, with a band gap of 0.28 eV [20,21,54]. Thonhauser et al [52] suggested that this discrepancy is a result of the presence or absence of spin orbit coupling (SOC) with the VBM located in the Z-F direction with SOC and at Γ without; however, Park et al [23] suggested that the difference in the position of the VBM/CBM is related to the change in the volume of the relaxed cell with SOC leading to a reduction in the volume relative to PBE.…”

Section: Introductionmentioning

confidence: 98%

See 1 more Smart Citation

The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications

Carey

Allen

Scanlon

et al. 2014

Journal of Solid State Chemistry

View full text Add to dashboard Cite

The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications, Journal of Solid State Chemistry, http: //dx.doi.org/10. 1016/j.jssc.2014.02.014 This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting galley proof before it is published in its final citable form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. www.elsevier.com/locate/jsscThe electronic structure of the antimony chalcogenide series:Prospects for optoelectronic applications

show abstract

Section: Sb 2 Tesupporting

confidence: 51%

Section: Introductionmentioning

confidence: 98%

The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications

Carey

Allen

Scanlon

et al. 2014

Journal of Solid State Chemistry

View full text Add to dashboard Cite

show abstract

“…27 Subsequently the first-principles electronic structures were mapped onto tight-binding Hamiltonians. 28,29 The resulting band structures were checked against our first-principles KorringaKohn-Rostoker 24,30 and QUANTUMESPRESSO results and yield fine agreement, in particular for the energy range near the fundamental band gap.…”

Section: Methodsmentioning

confidence: 99%

“…(??). 30,33 The calculation consists of more than 500 points in a piece of the 2D Fermi surface in the irreducible part of the Brillouin zone (BZ).Experimental details. The Sb 2 Te 3 thin films were grown on silicon wafers with a top layer of 300 nm SiO 2 via Atomic Layer Deposition (ALD) at substrate temperatures of 353 K. (Et 3 Si) 2 Te and SbCl 3 were used as precursors at source temperatures of 350 K and 328 K, respectively.…”

mentioning

confidence: 99%

Impact of the Topological Surface State on the Thermoelectric Transport in Sb₂Te₃ Thin Films

et al. 2015

View full text Add to dashboard Cite

Ab initio electronic structure calculations based on density functional theory and tight-binding methods for the thermoelectric properties of ptype Sb 2 Te 3 films are presented. The thicknessdependent electrical conductivity and the thermopower are computed in the diffusive limit of transport based on the Boltzmann equation. Contributions of the bulk and the surface to the transport coefficients are separated which enables to identify a clear impact of the topological surface state on the thermoelectric properties. By tuning the charge carrier concentration, a crossover between a surface-state-dominant and a FuchsSondheimer transport regime is achieved. The calculations are corroborated by thermoelectric transport measurements on Sb 2 Te 3 films grown by atomic layer deposition.Almost all proposed three-dimensional (3D) Z 2 topological insulators (TIs) 1,2 are efficient thermoelectric materials. That is not by coincidence, since the link between an efficient thermoelectric * To whom correspondence should be addressed † Institute of Physics, Martin Luther University HalleWittenberg, D-06099 Halle, Germany ‡ Institute of Nanostructure and Solid State Physics, Universität Hamburg, Jungiusstrasse 11, D-20355 Hamburg, Germany ¶ Max Planck Institute of Microstructure Physics, Weinberg 2, D-06120 Halle, Germany material and the topological character is the inverted band gap. 3,4 The last is due to spin-orbit coupling which switches parity of the bands and leads, if strong enough, to narrow band gaps which are favourable for efficient room-temperature thermoelectrics. Usually strong spin-orbit coupling is mediated by heavy elements which in turn also tend to reduce the material's lattice thermal conductivity, another requirement for desirable thermoelectrics.In the early 90's, Hicks and Dresselhaus 5,6 proposed the concept of low-dimensionality to increase further the thermoelectric efficiency; primarily in thin films, the thermopower S should be enlarged. However, in contrast to previous theoretical model calculations, 7,8 decreased values of S were found experimentally 9-11 for Bi 2 Te 3 and Sb 2 Te 3 thin films and were recently corroborated by both model 12,13 and ab initio calculations 4 of our groups.Thus, to resolve this discrepancy, the potential impact of the surface state (SS) of TIs on thermoelectricity needs to be investigated in more detail. In this Letter, we present ab initio calculations and transport measurements of the thermoelectric properties of Sb 2 Te 3 films at varying thickness, temperature and charge carrier concentration. (1/ cm)(g) Theoretical resultsIn the following, we discuss the doping-and temperature-dependent electrical conductivity and thermopower, as shown in Fig. 1, exemplary for a Sb 2 Te 3 film thickness of 18 quintuple-layer (QL), i.e. about 18 nm. A discussion of films with other thicknesses is given in the supplemental material. 14 The converged electronic structure results serve as input to obtain the thermoelectric transport properties at temperature T and fixed extri...

show abstract

“…The band gap in Sb 2 Te 3 and Bi 2 Te 3 is E g ∼ 0.1 eV. 58 Thus the carrier activation temperature in both compounds is ∼1000 K. At temperatures much lower than the corresponding carrier activation energies, anharmonicity effects are contributing in the specific heat expressed in the formula 41 where K T is the isothermal compressibility. Hence, our estimation of the Sb 2 Te 3 isothermal compressibility between 230 and 300 K based on our C P measurements and our C V calculated from the total DPS is, K T = 1.3 ± 0.3 Mbar −1 , in quite poor agreement with the compressibility extracted from high pressure diffraction, 59 K T = 3.3 Mbar −1 .…”

Section: Compoundmentioning

confidence: 99%

Lattice dynamics in Bi2Te3and Sb2Te
Bessas
¹
,
Sergueev
²
,
Wille
³

et al. 2012
Phys. Rev. B

121

View full text Add to dashboard Cite

The lattice dynamics in Bi 2 Te 3 and Sb 2 Te 3 were investigated both microscopically and macroscopically using 121 Sb and 125 Te nuclear inelastic scattering, x-ray diffraction, and heat capacity measurements. In combination with earlier inelastic neutron scattering data, the element-specific density of phonon states was obtained for both compounds and phonon polarization analysis was carried out for Bi 2 Te 3 . A prominent peak in the Te specific density of phonon states at 13 meV, that involves mainly in-plane vibrations, is mostly unaffected upon substitution of Sb with Bi revealing vibrations with essentially Te character. A significant softening is observed for the density of vibrational states of Bi with respect to Sb, consistently with the mass homology relation in the long-wavelength limit. In order to explain the energy mismatch in the optical phonon region, a ∼20% force constant softening of the Sb-Te bond with respect to the Bi-Te bond is required. The reduced average speed of sound at 20 K in Bi 2 Te 3 , 1.75(1) km/s, compared to Sb 2 Te 3 , 1.85(4) km/s, is not only related to the larger mass density but also to a larger Debye level. The observed low lattice thermal conductivity at 295 K, 2.4 Wm −1 K −1 for Sb 2 Te 3 and 1.6 Wm −1 K −1 for Bi 2 Te 3 , cannot be explained by anharmonicity alone given the rather modest Grüneisen parameters, 1.7(1) for Sb 2 Te 3 and 1.5(1) for Bi 2 Te 3 , without accounting for the reduced speed of sound and more importantly the low acoustic cutoff energy.

show abstract

Electronic structure and transport anisotropy of Bi2Te3and Sb2Te
B. Yu. Yavorsky
¹
,
N. F. Hinsche
²
,
Ingrid Mertig
³

et al.

Cited by 136 publications

References 36 publications

The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications

The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications

Impact of the Topological Surface State on the Thermoelectric Transport in Sb₂Te₃ Thin Films

Lattice dynamics in Bi2Te3and Sb2Te
Bessas
¹
,
Sergueev
²
,
Wille
³

et al. 2012
Phys. Rev. B

Contact Info

Product

Resources

About

Electronic structure and transport anisotropy of Bi2Te3and Sb2TeB. Yu. Yavorsky1, N. F. Hinsche2, Ingrid Mertig3 et al.

Cited by 136 publications

References 36 publications

The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications

The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications

Impact of the Topological Surface State on the Thermoelectric Transport in Sb2Te3 Thin Films

Lattice dynamics in Bi2Te3and Sb2TeBessas1, Sergueev2, Wille3 et al. 2012Phys. Rev. B

Contact Info

Product

Resources

About

Electronic structure and transport anisotropy of Bi2Te3and Sb2Te
B. Yu. Yavorsky
¹
,
N. F. Hinsche
²
,
Ingrid Mertig
³

et al.

Impact of the Topological Surface State on the Thermoelectric Transport in Sb₂Te₃ Thin Films

Lattice dynamics in Bi2Te3and Sb2Te
Bessas
¹
,
Sergueev
²
,
Wille
³

et al. 2012
Phys. Rev. B