Ab initiostudy of the structural, electronic and thermodynamic properties of PbSe1−xSx, PbSe1−xTexand PbS1−xTexternary alloys

Boukhris, N.; Meradji, H.; Ghémid, S.; Drablia, S.; Hassan, F. El Haj

doi:10.1088/0031-8949/83/06/065701

Cited by 25 publications

(30 citation statements)

References 58 publications

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“…The principle of increasing m* via doping is to increase the band effective mass of a single valley (m b *) as [126][127][128][129][130][131][132][133][134][135][136][137] The principle of increasing m* via doping is to increase the band effective mass of a single valley (m b *) as [126][127][128][129][130][131][132][133][134][135][136][137] …”

Section: Tuning Effective Mass and Achieving Resonant Statesmentioning

confidence: 99%

High Performance Thermoelectric Materials: Progress and Their Applications

Yang

Chen

Dargusch

et al. 2017

Advanced Energy Materials

616

434

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Thermoelectric (TE) materials have the capability of converting heat into electricity, which can improve fuel efficiency, as well as providing robust alternative energy supply in multiple applications by collecting wasted heat, and therefore, assisting in finding new energy solutions. In order to construct high performance TE devices, superior TE materials have to be targeted via various strategies. The development of high performance TE devices can broaden the market of TE application and eventually boost the enthusiasm of TE material research. This review focuses on major novel strategies to achieve high‐performance TE materials and their applications. Manipulating the carrier concentration and band structures of materials are effective in optimizing the electrical transport properties, while nanostructure engineering and defect engineering can greatly reduce the thermal conductivity approaching the amorphous limit. Currently, TE devices are utilized to generate power in remote missions, solar–thermal systems, implantable or/wearable devices, the automotive industry, and many other fields; they are also serving as temperature sensors and controllers or even gas sensors. The future tendency is to synergistically optimize and integrate all the effective factors to further improve the TE performance, so that highly efficient TE materials and devices can be more beneficial to daily lives.

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Section: Tuning Effective Mass and Achieving Resonant Statesmentioning

confidence: 99%

High Performance Thermoelectric Materials: Progress and Their Applications

Yang

Chen

Dargusch

et al. 2017

Advanced Energy Materials

616

434

View full text Add to dashboard Cite

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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%

“…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 incoherent miscibility gaps and chemical spinodals, 61,62 as well as investigating the relative energetics of ordered and disordered alloys. 50 However, to the best of the authors' knowledge, the effects of coherency strain on the phase stability of IV-VI alloys have not been investigated.…”

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

confidence: 99%

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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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“…The increase in grain size can be seen By the XRD photograph. The dependence of the resistivity of a film on the mean grain size at room temperature is also reported by R. KUMAR [7,13]. When selenium is completely replaced by sulphur then the lowest resistivity material PbSe is formed as the carrier density of PbSe is higher than that of PbS.…”

Section: X-ray Diffractionmentioning

confidence: 54%

Influence of Sulphur on structural and electrical properties of PbSxSe1-x films

Nasir¹,

K.Abas²,

J.Alatya³

2013

Int. J. Thin Film Sci. Tec.

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PbS x Se 1-x alloys with different S content (0,0.1,0.15,0.3,0.4,1) have been successfully prepared by evacuated quartz tube under vacuum pressure (10 -2 Toor). PbS x Se 1-x thin films have been prepared by thermal evaporation technique on glass substrate at room temperature (RT) under vacuum pressure 10 -5 mbar at deposition rate 5nm/sec .The effect of S content on some of the electrical properties has been studied.The structure of (PbS x Se 1-x ) alloys and films have been studied by X-ray diffraction technique. X-ray diffraction study shows that the Structure is polycrystalline with cubic Structure with preferential orientation in the (200) direction for films. From D.C measurements all films have shown two activation energies, the first at low temperature for activation energy E a2 and the second at high temperature for activation energy E a1 ,where these value decreases with increasing S content. And it is found that D.C conductivity decreased with increasing S content, while activation energy increases with increasing S content.. From the Hall measurement, the films of (X=0,0.1,0.15,0.3,0.4) are n-type and the films of (X=1) are p-type. Also the results showed that the carriers concentration decreases with increasing S content, but the Hall mobility µ H increased, and the value of R H ) decreased with increasing S content.

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Ab initiostudy of the structural, electronic and thermodynamic properties of PbSe_1−xS_x, PbSe_1−xTe_xand PbS_1−xTe_xternary alloys

Cited by 25 publications

References 58 publications

High Performance Thermoelectric Materials: Progress and Their Applications

High Performance Thermoelectric Materials: Progress and Their Applications

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

Influence of Sulphur on structural and electrical properties of PbSxSe1-x films

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