Debye-Waller Factors and the PbTe Band-Gap Temperature Dependence

Keffer, Charles; Hayes, Timothy M.; Bienenstock, Arthur

doi:10.1103/physrevb.2.1966

Cited by 75 publications

(30 citation statements)

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“…The ratio between the mean square amplitudes of P b and Te atoms is 1.11 f & 0.16, which is considerably lower than that used in [5] . This is not surprising because in the harmonic approximation, and for T > 9, the mean square displacements are independent of the atomic masses, as was pointed out by Huiszoon and Groenwegen [16], being only related to the interactions between the atoms in the crystal.…”

Section: Discussionmentioning

confidence: 78%

“…Semiconducting lead chalcogenides (PbS, PbSe, and PbTe) are some of the few semiconductors which show positive temperature dependences of the band gaps I n PbTe, a t 300 OK, the mean square vibrational amplitudes derived from X-ray diffraction experiments in powder samples [5] are about 30% higher than those calculated using vibrational eigenvectors and eigenvalues obtained by Cochran et al [7] in the analysis of their inelastic neutron scattering data.…”

Section: Introductionmentioning

confidence: 93%

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Mean Square Vibrational Amplitudes in PbTe

Ghezzi¹

1973

Physica Status Solidi (b)

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X-ray diffraction experiments on single crystals and powder specimens are performed in order to obtain the values of the mean-square vibrational amplitudes of lead and tellurium atoms in PbTe. From both dependences of the integrated intensities on sin O/A and on temperature, the values = (2.09 f 0.14) X x 10-1s omz are derived. The X-ray Debye temperature is found to be 0, = (107 3) OK.The analysis of the experimental data is given in detail. The results are discussed in relation t o previous works tending t o substantiate the Brooks-Yu theory on the temperature dependence of the energy band gap.On a effectue des experiences de diffraction de rayons-X sur des monocristaux ainsi que sur des poudres afin d'obtenir les valeurs des amplitudes vibrationelles quadratiques moyennes des atoms de plomb et de tellure dans le PbTe. En tenant en considkration les dkpendences des intensitbs integrbes de sin 013, aussi bien que de la tempbrature, on obtient les valeurs (uib> = (2,33 f 0,15) x lo-'* cm2 et = (2,09 f 0,14) x cm2. La temFkrature de Debye par les rayons-X est Onr = (107 * 3) OK. On donne une analyse des donhes experimentales; les r6sultats sont discutbes en tenant compte des travaux pr6c6dents, oh on visait 8. confirmer la theorie de Brooks-Yu sur la dependance de la temperature de la bande d'bnergie interdite.

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Section: Discussionmentioning

confidence: 78%

Section: Introductionmentioning

confidence: 93%

Mean Square Vibrational Amplitudes in PbTe

Ghezzi¹

1973

Physica Status Solidi (b)

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“…Based on these, the origin of low thermal conductivity of PbTe has been explained [11][12][13] . The abnormal temperature-dependent bandgap energy (i.e., increase with increase in temperature) has also been explained by lattice dynamics using the Debye-Waller factor calculations (larger Pb displacements compared to Te) 14 . In comparison, studies of band convergence in PbTe are very limited.…”

Section: Introductionmentioning

confidence: 99%

Effect of thermal disorder on high figure of merit in PbTe

Kim

Kaviany

2012

Phys. Rev. B

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With ab initio molecular dynamics we observe thermal disorder and find band convergence with increased temperature and close relation between thermal disorder and thermoelectric (TE) properties of p-doped PbTe. Lack of short-range order causes local overlap of valence orbitals and increase in density-of-states near the Fermi level. Effective mass becomes temperature dependent peaking in the converged-band regime. With classical molecular dynamics (MD) and the Green-Kubo autocorrelation decay we find reduction in lattice thermal conductivity (suppression of short-and long-range acoustic phonon transports). The described thermal-disorder roles lead to high TE figure-of-merit (ZT ), and in good agreement with the experimental results.

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“…10 TlBr is an example of a cubic binary material, where the bandgap increases with increasing temperature. In this regard, it is similar to the lead salt semiconductors PbS, PbSe, and PbTe, 11 although recent studies showed that the temperature dependence of the gap in PbS and PbSe can change sign for very small quantum confined structures. 12 Compared to the zinc blende semiconductors, theoretical progress for understanding lattice behavior and electron-phonon interactions in these types of materials has been more limited.…”

Section: Introductionmentioning

confidence: 93%