Atomic and electronic structures of I-V-VI2 ternary chalcogenides

Hoang, Khang; Mahanti, S. D.

doi:10.1016/j.jsamd.2016.04.004

Cited by 29 publications

(28 citation statements)

References 46 publications

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“…The experimental results here agree well with the model prediction based on a SPB approximation with a dominant scattering by acoustic phonons x (0.5≤x≤0.56), with a comparison to available literature results [63][64] disorded cations [42,61,72] . The κ L at high temperatures in the cubic phase is found to be as low as~0.…”

Section: Resultssupporting

confidence: 87%

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Thermoelectric Properties of (Ag₂Se)_1-_x(Bi₂Se₃)_x

刘虹霞¹,

李文²,

张馨月³

et al. 2019

Journal of Inorganic Materials

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Ternary chalcogenides I-V-VI 2 compounds attract extensive attentions for thermoelectric applications due to their intrinsically low lattice thermal conductivity. AgBiSe 2 , as one of a few n-type semiconductors among these compounds, shows the potential to be a promising thermoelectric material. Therefore, this work focuses on its thermoelectric properties. According to the phase diagram of Ag 2 Se-Bi 2 Se 3 system, the single phase region of (Ag 2 Se) 1-x (Bi 2 Se 3) x allows x to be varied in the range of 0.4~0.62. This large variation of x suggests a tunability of carrier concentration for this material. A broad carrier concentration of 1.0×10 19~5 .7×10 19 cm −3 for single phased (Ag 2 Se) 1-x (Bi 2 Se 3) x is obtained through a composition manipulation, which enables a comprehensive assessment on electronic transport properties based on a single parabolic band model with acoustic scattering. The highest carrier concentration obtained in this work, approaching to the theoretical optimal one, leads to a peak ZT of 0.5 at 700 K. This work offers a well understanding of its transport properties and underlying physical parameters determining the thermoelectric performance.

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Section: Resultssupporting

confidence: 87%

“…1(a). The cubic AgBiSe 2 shows highly disorder at cation sites, which are beneficial for the low k L through the strong phonon scattering by point defects [61] . Recently, numerous efforts have been put on its thermoelectric performance.…”

mentioning

confidence: 99%

Thermoelectric Properties of (Ag₂Se)_1-_x(Bi₂Se₃)_x

刘虹霞¹,

李文²,

张馨月³

et al. 2019

Journal of Inorganic Materials

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“…[42] The exchange and correlation interactions were described using the Perdew-Burke-Ernzerhof form of generalized gradient approximation. [44] AF-IIb (F3dm) with a = 12.305 Å and 64 atoms, which is the widely-accepted crystal structure for AgSbTe 2 [31a] was used for calculations. The spin-orbit interaction was not included during the calculation since it has been reported to have negligible effect on band structure for AgSbTe 2 .…”

Section: Methodsmentioning

confidence: 99%

Achieving zT > 2 in p‐Type AgSbTe₂₋_xSe_x Alloys via Exploring the Extra Light Valence Band and Introducing Dense Stacking Faults

Hong

Chen

Yang

et al. 2017

Advanced Energy Materials

162

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Through simultaneously enhancing the power factor by engineering the extra light band and enhancing phonon scatterings by introducing a high density of stacking faults, a record figure‐of‐merit over 2.0 is achieved in p‐type AgSbTe2−xSex alloys. Density functional theory calculations confirm the presence of the light valence band with large degeneracy in AgSbTe2, and that alloying with Se decreases the energy offset between the light valence band and the valence band maximum. Therefore, a significantly enhanced power factor is realized in p‐type AgSbTe2−xSex alloys. In addition, transmission electron microscopy studies indicate the appearance of stacking faults and grain boundaries, which together with grain boundaries and point defects significantly strengthen phonon scatterings, leading to an ultralow thermal conductivity. The synergetic strategy of simultaneously enhancing power factor and strengthening phonon scattering developed in this study opens up a robust pathway to tailor thermoelectric performance.

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“…Recent studies have shown that Ag-B V -X and Ag-A IV -B V -X (where A IV -Sn, Pb; B V -Sb, Bi; X-S, Se, Te) alloys show high ZT values of thermoelectric figure of merit [6][7][8][9][10]. In particular, ternary compounds with the general formula AgB V X 2 attract the attention of researchers due to their thermoelectric, optical, and electronic properties [11][12][13][14][15]. The functional properties of such materials can be improved using such processes as doping, obtaining of related solid solutions and composites.…”

Section: Introductionmentioning

confidence: 99%

PHASE EQUILIBRIA IN THE Ag2Se-PbSe-AgSbSe2 SYSTEM

Mansimova¹,

Babanly²,

Машадиева³

et al. 2019

Chemical Problems

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The work presents results of the study into phase equilibriums in the Ag 2 Se-PbSe-AgSbSe 2 through the methods of differential thermal and X-ray diffraction analyses. Based on the experimental data, polythermic sections of AgSbSe 2-(PbSe) 0,5 (Ag 2 Se) 0,5 and Ag 2 Se-(PbSe) 0,5 (AgSbSe 2) 0,5 , isothermal section at 300 K of the phase diagram, as well as projection of the liquidus surface were constructed. It showed that the system cited above is a quasi-ternary plane of the Ag-Pb-Sb-Se quaternary system characterized by the presence of non-invariant transition equilibrium. The fields of primary crystallization of phases, types and coordinates of non-and monovariant equilibria were determined. A wide range (80 mol%) of solid solutions based on AgSbSe 2 along the PbSe-AgSbSe 2 section was revealed.

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Atomic and electronic structures of I-V-VI2 ternary chalcogenides

Cited by 29 publications

References 46 publications

Thermoelectric Properties of (Ag₂Se)_1-_x(Bi₂Se₃)_x

Thermoelectric Properties of (Ag₂Se)_1-_x(Bi₂Se₃)_x

Achieving zT > 2 in p‐Type AgSbTe₂₋_xSe_x Alloys via Exploring the Extra Light Valence Band and Introducing Dense Stacking Faults

PHASE EQUILIBRIA IN THE Ag2Se-PbSe-AgSbSe2 SYSTEM

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Atomic and electronic structures of I-V-VI2 ternary chalcogenides

Cited by 29 publications

References 46 publications

Thermoelectric Properties of (Ag2Se)1-x(Bi2Se3)x

Thermoelectric Properties of (Ag2Se)1-x(Bi2Se3)x

Achieving zT > 2 in p‐Type AgSbTe2−xSex Alloys via Exploring the Extra Light Valence Band and Introducing Dense Stacking Faults

PHASE EQUILIBRIA IN THE Ag2Se-PbSe-AgSbSe2 SYSTEM

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Product

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About

Thermoelectric Properties of (Ag₂Se)_1-_x(Bi₂Se₃)_x

Thermoelectric Properties of (Ag₂Se)_1-_x(Bi₂Se₃)_x

Achieving zT > 2 in p‐Type AgSbTe₂₋_xSe_x Alloys via Exploring the Extra Light Valence Band and Introducing Dense Stacking Faults