Lattice dynamics study of lead chalcogenides

Bencherif, Y.; Boukra, A.; Zaoui, A.; Ferhat, M.

doi:10.1016/j.infrared.2010.11.001

Cited by 35 publications

(29 citation statements)

References 47 publications

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“…Both works conclude that the optical phonons in this material play an important role in heat conduction. In agreement with our work, Tian et al conclude, by accounting for all acoustic and optical branches, that the omission of ac-op scattering increases the conductivity by ) and first-principles theoretical calculations (Theory (2009) 29 and Theory (2011) 32 ). ) for the room-temperature lattice thermal conductivity of PbTe using two differently calculated (and much larger) values of the acoustic-phonon Gr€ uneisen constant (2.18 and 1.96, respectively).…”

Section: Lattice Thermal Conductivitysupporting

confidence: 91%

“…This vindicates the application of the present continuum theory. Above this temperature, our theoretical results are underestimated when compared with the experimental results as well as the ab inito results from Zhang et al 29 and Bencherif et al 32 We believe that the use of accurate phonon dispersion curves, together with a realistic Brillouin zone summation technique, would improve agreement between theory and experiment. We tested this hypothesis by repeating our calculations with different slopes of the LO branch.…”

Section: Lattice Specific Heatcontrasting

confidence: 49%

“…However, the ab-initio work by Zhang et al 29 obtains results that are higher than experiment at low temperatures (below 25 K) and the ab-initio study by Bencherif et al 32 has obtained results that are lower than experimental results at high temperatures. These studies did not offer any explanation for these discrepancies.…”

Section: Lattice Specific Heatmentioning

confidence: 88%

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Anharmonic effects in the thermoelectric properties of PbTe

Al-Otaibi

Srivastava

2014

Journal of Applied Physics

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In this work, we investigate the crystal anharmonic effects in the thermoelectric properties of n-type PbTe. The lattice thermal transport coefficient is computed by employing an isotropic continuum model for the dispersion relation for acoustic as well as optical phonon branches, an isotropic continuum model for crystal anharmonicity, and the single-mode relaxation time scheme. The electronic components of the transport coefficients in a wide temperature range are calculated using the isotropic-nearly-free-electron model, interaction of electrons with deformation potential of acoustic phonons, and the effect of the band non-parabolicity. It is found that the transverse optical branches play a major role in determining the phonon conductivity and the thermoelectric figure of merit of this material.

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Section: Lattice Thermal Conductivitysupporting

confidence: 91%

Section: Lattice Specific Heatcontrasting

confidence: 49%

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Anharmonic effects in the thermoelectric properties of PbTe

Al-Otaibi

Srivastava

2014

Journal of Applied Physics

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“…Density functional theory (DFT) calculations have been applied to phase stability problems in metallic alloys, [23][24][25][26][27][28][29][30][31][32][33] semiconductor alloys, [34][35][36][37][38][39][40][41] and oxide systems [42][43][44][45][46][47] with great success. Lead chalcogenide compounds and alloys have also been studied extensively with DFT, focusing mostly on either the electronic structure [48][49][50][51][52][53][54][55][56][57][58][59][60][61][62] or lattice dynamics 41,[63][64][65][66][67][68][69] of these materials. In addition, several studies have looked at the phase stability of these systems, calculating ...…”

Section: Fig 1 (Color Online) Schematic Phase Diagram Of a Pseudo-bmentioning

confidence: 99%

Coherent and incoherent phase stabilities of thermoelectric rocksalt IV-VI semiconductor alloys

Doak

Wolverton

2012

Phys. Rev. B

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Nanostructures formed by phase separation improve the thermoelectric figure of merit in lead chalcogenide semiconductor alloys, with coherent nanostructures giving larger improvements than incoherent nanostructures. However, large coherency strains in these alloys drastically alter the thermodynamics of phase stability. Incoherent phase stability can be easily inferred from an equilibrium phase diagram, but coherent phase stability is more difficult to assess experimentally. Therefore, we use density functional theory calculations to investigate the coherent and incoherent phase stability of the IV-VI rocksalt semiconductor alloy systems Pb(S,Te), Pb(Te,Se), Pb(Se,S), (Pb,Sn)Te, (Sn,Ge)Te, and (Ge,Pb)Te. Here we use the term coherent to indicate that there is a common and unbroken lattice between the phases under consideration, and we use the term incoherent to indicate that the lattices of coexisting phases are unconstrained and allowed to take on equilibrium volumes. We find that the thermodynamic ground state of all of the IV-VI pseudo-binary systems studied is incoherent phase separation. We also find that the coherency strain energy, previously neglected in studies of these IV-VI alloys, is lowest along 111 (in contrast to most fcc metals), and is a large fraction of the thermodynamic driving force for incoherent phase separation in all systems. The driving force for coherent phase separation is significantly reduced, and we find that coherent nanostructures can only form at low temperatures where kinetics may prohibit their precipitation. Furthermore, by calculating the energies of ordered structures for these systems we find that the coherent phase stability of most IV-VI systems favors ordering over spinodal decomposition. Our results suggest that experimental reports of spinodal decomposition in the IV-VI rocksalt alloys should be re-examined. PACS number(s): 64.75. Nx, 82.60.Nh, 84.60.Rb, 64.70.kg 2

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“…However, an increasing number of studies aim to take into account the effect of temperature, for example, through the use of ab initio molecular-dynamics (MD) 26,27 and lattice-dynamics calculations. [28][29][30] The latter provide an easily interpretable view of the microscopic motion of atoms in solids 31 and can also provide thermodynamic information such as free energies 32 and heat capacities, 28,29 which can in turn be used to predict finite-temperature properties. 30,32 Latticedynamics calculations can also be used to model and interpret data from a range of routine experimental measurements with near-quantitative accuracy, 33,34 and thus can provide references to, for example, aid the use of quantitative spectroscopic techniques as a tool for characterising structural defects.…”

Section: Introductionmentioning

confidence: 99%

Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors

Skelton

Tiana

Parker

et al. 2015

The Journal of Chemical Physics

104

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We perform a systematic comparison of the finite-temperature structure and properties of four bulk semiconductors (PbS, PbTe, ZnS, and ZnTe) predicted by eight popular exchange-correlation functionals from quasi-harmonic lattice-dynamics calculations. The performance of the functionals in reproducing the temperature dependence of a number of material properties, including lattice parameters, thermal-expansion coefficients, bulk moduli, heat capacities, and phonon frequencies, is evaluated quantitatively against available experimental data. We find that the phenomenological over-and under-binding characteristics of the local-density approximation and the PW91 and Perdew-Burke-Enzerhof (PBE) generalised-gradient approximation (GGA) functionals, respectively, are exaggerated at finite temperature, whereas the PBEsol GGA shows good general performance across all four systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) and revTPSS meta-GGAs provide relatively small improvements over PBE, with the latter being better suited to calculating structural and dynamical properties, but both are considerably more computationally demanding than the simpler GGAs. The dispersion-corrected PBE-D2 and PBE-D3 functionals perform well in describing the lattice dynamics of the zinc chalcogenides, whereas the lead chalcogenides appear to be challenging for these functionals.

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Lattice dynamics study of lead chalcogenides

Cited by 35 publications

References 47 publications

Anharmonic effects in the thermoelectric properties of PbTe

Anharmonic effects in the thermoelectric properties of PbTe

Coherent and incoherent phase stabilities of thermoelectric rocksalt IV-VI semiconductor alloys

Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors

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