Temperature dependence of atomic thermal parameters of lead chalcogenides, PbS, PbSe and PbTe

Noda, Yasutoshi; Masumoto, Katashi; Ohba, Shigeru; Saito, Yoshihiko; Toriumi, Koshiro; Iwata, Yutaka; Shibuya, I.

doi:10.1107/s0108270187091509

Cited by 124 publications

(83 citation statements)

References 6 publications

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“…Under standard conditions, the experimentally known modification of lead sulfide crystallizes in the NaCl structure type (B1) [31]. PbS undergoes a pressure-induced phase transition from the NaCl (B1) type to an intermediate orthorhombic phase (suggested to belong to the B16 or B33 structure types at 2.2 GPa [32][33][34].…”

Section: Lead Sulfide (Pbs)mentioning

confidence: 99%

Structure Prediction for PbS and ZnO at Different Pressures and Visualization of the Energy Landscapes

et al. 2011

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An important issue in modern solid state chemistry is the development of a general methodology to predict the possible (meta)-stable modifications of a solid. This requires the global exploration of the energy landscape of the chemical system, since each stable phase corresponds to a locally ergodic region of the landscape. The global search in the lead sulfide system has been performed with simulated annealing on the ab initio level, while zinc oxide was studied with an empirical potential using simulated annealing, both at standard and elevated pressure (up to 100 GPa). The local optimization of the modifications found in the PbS system was performed using various density functionals. Next, the energy E(V ) and enthalpy H(p) as function of volume and pressure, respectively, were computed for these modifications and their electronic structure was analyzed. The structures found for ZnO were locally optimized on ab initio level (DFT and Hartree-Fock). In both systems the structures found were in good agreement with the experiment. Furthermore, we employed the threshold algorithm to explore the barrier structure of the landscape of ZnO as function of the number of formula units in the simulation cell. Based on the barrier and minima information 2-D models of the energy landscape were constructed.

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Section: Lead Sulfide (Pbs)mentioning

confidence: 99%

Structure Prediction for PbS and ZnO at Different Pressures and Visualization of the Energy Landscapes

et al. 2011

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“…At high temperatures (450 C and 500 C), the alloys between the PbTe and AgSbTe 2 phases form a complete solid solution; the critical temperature for the miscibility gap should be located between 400 C and 450 C. The formation of the complete solid solution is possible because the crystal structures of PbTe and AgSbTe 2 belong to the same space group, Fm 3m (NaCl-type structure, see ref. 41 for PbTe and ref. 42 for AgSbTe 2 ‡).…”

Section: 34mentioning

confidence: 99%

A combinatorial approach to microstructure and thermopower of bulk thermoelectric materials: the pseudo-ternary PbTe–Ag2Te–Sb2Te3 system

Ikeda

Iwanaga

et al. 2012

J. Mater. Chem.

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The microstructures and Seebeck coefficients of thermoelectric alloys in the pseudo-ternary PbTeAg 2 Te-Sb 2 Te 3 system were examined using samples that were compositionally graded by unidirectional solidification by the Bridgman method and diffusion couples. At compositions near the middle of the pseudo-binary PbTe-AgSbTe 2 line, a compositionally modulated microstructure has been found. From diffusion couple experiments, it is found that the PbTe-AgSbTe 2 system exhibits a miscibility gap at low temperatures while it forms a complete solid solution at high temperatures; the critical temperature is between 400 C and 450 C. The modulated microstructure originates from the decomposition of the high-temperature solid solution during cooling. Scanning Seebeck coefficient measurement on these samples covers a wide compositional space of the pseudo-ternary system. The Seebeck coefficient transitions from positive values at AgSbTe 2 -rich compositions to negative values at PbTe-rich compositions on the pseudo-binary PbTe-AgSbTe 2 line. Composition-graded samples prepared by the Bridgman method are thus useful to investigate thermoelectric materials in multicomponent systems.

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“…Under normal conditions, PbS is a semiconductor with a cubic B1 structure [8,9]. Recent studies have shown that the crystal structure of the PbS nanofilms (thin nanostructured films) may be different.…”

Section: Introductionmentioning

confidence: 99%

Thermal expansion of a lead sulfide nanofilm

et al. 2013

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The thermal expansion of a lead sulfide nanofilm produced by chemical bath deposition was determined by X-ray diffraction (XRD). The thickness of the synthesized film was about 100 nm, and the average size of the coherent scattering regions as determined from XRD was about 40 nm. The lattice constant of the PbS nanofilm was measured as a function of the annealing temperature from 293 to 473 K and as a function of the annealing time at a constant temperature of 423 K. The thermal expansion coefficient derived was found almost twice as large as that for coarse-grained PbS.

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Temperature dependence of atomic thermal parameters of lead chalcogenides, PbS, PbSe and PbTe

Abstract: Thermal parameters of PbX (X = S, Se and Te) have been measured at temperatures ranging from 120 to 298K by single-crystal X-ray diffraction methods. Crystal data: Mr= 239.25, 286.15, 334.79; cubic; Fm3m; Z=4; MOKal; 2=0.70926A; a=

Cited by 124 publications

References 6 publications

Structure Prediction for PbS and ZnO at Different Pressures and Visualization of the Energy Landscapes

Structure Prediction for PbS and ZnO at Different Pressures and Visualization of the Energy Landscapes

A combinatorial approach to microstructure and thermopower of bulk thermoelectric materials: the pseudo-ternary PbTe–Ag2Te–Sb2Te3 system

Thermal expansion of a lead sulfide nanofilm

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