Generalized phonon density of states of the layer compounds Bi2Se3, Bi2Te3, Sb2Te3and Bi2(Te0.5Se0.5)3, (Bi0.5Sb0.5)2Te3

Rauh, H.; Geick, R.; Köhler, H.S.; Nücker, N.; Lehner, N.

doi:10.1088/0022-3719/14/20/009

Cited by 59 publications

(61 citation statements)

References 10 publications

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“…5, bottom, include a prominent peak, at 13 meV,which dominates the total DPS, and does not shift perceptibly upon substitution of Bi by Sb, which indicates pure Te vibrations. This was previously indirectly identified by a series of inelastic neutron experiments on powder samples 20 and shown in theoretical calculations. 23 (2) modes, are seen in the two studied compounds.…”

Section: Compoundmentioning

confidence: 66%

“…35 The DPSs were obtained by NIS and a total generalized DPS was measured by inelastic neutron scattering. 20 The agreement of the DPS measured using NIS at 20 K after neutron weighting 36 and the DPS measured using neutrons 20 at 77 K is substantial, see Fig. 4.…”

Section: Introductionmentioning

confidence: 66%

“…The combination of the Te DPS measured by NIS and the total DPS measured by inelastic neutron scattering 20 in Bi 2 Te 3 allows us to obtain an approximative Bi DPS and to perform an elemental comparison for both compounds. Phonon polarization analysis was carried out on a Bi 2 Te 3 single crystal measured with the incident radiation parallel and perpendicular to the c axis.…”

Section: Introductionmentioning

confidence: 99%

“…In analogy, the procedure followed in extracting the Bi contribution in Bi 2 Te 3 consists in subtracting the neutron weighted Te contribution measured using NIS on Bi 2 Te 3 at 77 K from the total DPS measured using neutrons. 20 The obtained Bi DPS is shown in Fig. 5.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2012
Phys. Rev. B

121

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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.

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Section: Compoundmentioning

confidence: 66%

Section: Introductionmentioning

confidence: 66%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

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

et al. 2012
Phys. Rev. B

121

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“…3. The generalized phonon density of states G͑ ͒ measured at 77 K by Rauh et al 24 using the inelastic neutron scattering and that calculated by Jenkins et al 3 with the assumed Born-von Karman model are also shown in Fig. 3.…”

Section: ͑6͒mentioning

confidence: 87%

Ab initioand molecular dynamics predictions for electron and phonon transport in bismuth telluride

2008

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Phonon and electron transport in Bi 2 Te 3 has been investigated using a multiscale approach, combining the first-principles calculations, molecular dynamics ͑MD͒ simulations, and Boltzmann transport equations ͑BTEs͒. Good agreements are found with the available experimental results. The MD simulations along with the Green-Kubo autocorrelation decay method are used to calculate the lattice thermal conductivity in both the in-plane and cross-plane directions, where the required classical interatomic potentials for Bi 2 Te 3 are developed on the basis of first-principles calculations and experimental results. In the decomposition of the lattice thermal conductivity, the contributions from the short-range acoustic and optical phonons are found to be temperature independent and direction independent, while the long-range acoustic phonons dominate the phonon transport with a strong temperature and direction dependence ͑represented by a modified Slack relation͒. The sum of the short-range acoustic and optical phonon contribution is about 0.2 W / m K and signifies the limit when the long-range transport is suppressed by nanostructure engineering. The electrical transport is calculated using the full-band structure from the linearized augmented plane-wave method, BTE, and the energy-dependent relaxation-time models with the nonparabolic Kane energy dispersion. Temperature dependence of the energy gap is found to be important for the prediction of electrical transport in the intrinsic regime. Appropriate modeling of relaxation times is also essential for the calculation of electric and thermal transport, especially in the intrinsic regime. The maximum of the Seebeck coefficient appears when the chemical potential approaches the band edge and can be estimated by a simple expression containing the band gap. The scatterings by the acoustic, optical, and polar-optical phonons dominate the electrical conductivity and electric thermal conductivity.

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Phonons

2016

Thermoelectrics: Design and Materials

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Generalized phonon density of states of the layer compounds Bi₂Se₃, Bi₂Te₃, Sb₂Te₃and Bi₂(Te_0.5Se_0.5)₃, (Bi_0.5Sb_0.5)₂Te₃

Cited by 59 publications

References 10 publications

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

et al. 2012
Phys. Rev. B

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

et al. 2012
Phys. Rev. B

Ab initioand molecular dynamics predictions for electron and phonon transport in bismuth telluride

Phonons

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Generalized phonon density of states of the layer compounds Bi2Se3, Bi2Te3, Sb2Te3and Bi2(Te0.5Se0.5)3, (Bi0.5Sb0.5)2Te3

Cited by 59 publications

References 10 publications

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

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

Ab initioand molecular dynamics predictions for electron and phonon transport in bismuth telluride

Phonons

Contact Info

Product

Resources

About

Generalized phonon density of states of the layer compounds Bi₂Se₃, Bi₂Te₃, Sb₂Te₃and Bi₂(Te_0.5Se_0.5)₃, (Bi_0.5Sb_0.5)₂Te₃

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

et al. 2012
Phys. Rev. B

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

et al. 2012
Phys. Rev. B