Lattice dynamics and thermoelectric properties of diamondoid materials

Xie, Hongyao; Zhao, Li‐Dong; Kanatzidis, Mercouri G.

doi:10.1002/idm2.12134

Cited by 22 publications

(10 citation statements)

References 219 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It can be used for power generation and spot cooling. − The conversion efficiency of thermoelectric materials is mainly determined by the dimensionless thermoelectric figure of merit ZT = S 2 σT /κ, where S is the Seebeck coefficient, σ is the electrical conductivity, κ is the thermal conductivity, and T is the absolute temperature . Therefore, an efficient thermoelectric material should have both excellent electronic transport properties and as low thermal conductivity as possible. − …”

Section: Introductionmentioning

confidence: 99%

Ultrafast Combustion Synthesis and High Thermoelectric Performance of Mg₃Sb_2-xBi_x-Based Compounds

Peng,

Guo,

et al. 2024

ACS Appl. Energy Mater.

View full text Add to dashboard Cite

Mg 3 Sb 2 -based materials show great potential in the application of low temperature region power generation due to their excellent thermoelectric performance. However, the volatility and high vapor pressure of the Mg element make the synthesis of single-phase Mg 3 Sb 2 -based compounds with precisely controlled composition a real challenge especially by time-and energy-consuming traditional preparation methods, including the solid-state reaction and ball milling, which limits its application. Herein, we reported that single-phase Mg 3 Sb 2 -based compounds were successfully prepared by the selfpropagating high-temperature synthesis (SHS) method for the first time. During the SHS process, the Mg element reacts with Sb directly forming the Mg 3 Sb 2 compound. Alloying Mg 3 Bi 2 in the Mg 3 Sb 2−x Bi x system alters the chemical reaction process in the combustion process, where the Mg element reacts with Sb to form Mg 3 Sb 2 and the as-formed Mg 3 Sb 2 reacts with Mg and Bi to form Mg 3 Sb 2−x Bi x (0 < x < 0.5) solid solution. Moreover, alloying Mg 3 Bi 2 in the Mg 3 Sb 2−x Bi x system lowers the combustion temperature and slows down the propagating speed of the combustion wave. The nonequilibrium structure formed during the ultrafast synthesis process leads to excellent thermoelectric performance and robust mechanical properties. The maximum ZT value of the Mg 3 Sb 1.495 Bi 0.495 Te 0.01 sample reaches 0.92 at 723 K, and compressive strength, bending strength, and Vickers hardness are 337.5, 161.8, and 761.3 MPa, respectively. It lays a very strong foundation for the industrialized preparation and commercial application of Mg 3 Sb 2 -based high-performance thermoelectric materials.

show abstract

Section: Introductionmentioning

confidence: 99%

Ultrafast Combustion Synthesis and High Thermoelectric Performance of Mg₃Sb_2-xBi_x-Based Compounds

Peng,

Guo,

et al. 2024

ACS Appl. Energy Mater.

View full text Add to dashboard Cite

show abstract

“…Thermoelectric (TE) semiconductors realize direct conversion between heat and electricity based on carrier and phonon transport, which is considered to have potential applications in waste heat utilization and microrefrigeration. , The conversion efficiency of TE semiconductors is typically expressed as a dimensionless figure of merit, ZT = α 2 σ T /κ, where α is the Seebeck coefficient, σ is the electric conductivity, and κ is the thermal conductivity . Under Slack’s guidance “phonon-glass, electron crystal”, diversified TE semiconductor systems have been developed, including covalent compounds (TiNiSn and InSb), ionic compounds (PbTe, PbSe, Mg 2 Si, PbS, α-MgAgSb, CuInTe 2 , La 3 Te 4 , CaZn 2 Sb 2 , CaMg 2 Sb 2 , BiCuSeO, and Mg 3 Sb 2 ), van der Waals compounds (Bi 2 Te 3 , SnSe, α-Ag 2 S, and In 4 Se 3 ), and clathrates (skutterudite CoSb 3 , type-I Ba 8 Au 6 Ge 40 , type-VIII Ba 8 Ga 16 Sn 30 , and tI -Na 2 ZnSn 5 ).…”

Section: Introductionmentioning

confidence: 99%

Deformation and Failure Mechanisms of Element-Substituted Thermoelectric Type-I and Type-VIII Clathrates

Huang,

Zhang,

et al. 2024

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

Clathrates are potential "phonon-glass, electron-crystal" thermoelectric semiconductors, whose structure of polyhedron stacks is very attractive. However, their mechanical properties have not yet met the requirements of industrial applications. Here, we report the ideal strength of element-substituted type-I and type-VIII clathrates and the shear deformation mechanism by using density functional theory. The results show that the framework element is the determinant of the intrinsic mechanical properties of the clathrates and is affected by sequential weakening of Si−Ge−Sn. The highest ideal shear strength is 8.71 GPa for I−Ba 8 Au 6 Si 40 along the (110)/[001] slip system, which is attributed to the formation of higher-energy Si−Si covalent bonds. Meanwhile, the ideal shear strength of Ba-filled I/VIII clathrates (4.51/2.65 GPa) is higher than that of Sr-filled clathrates (3.64 GPa/1.91 GPa). In addition, the strength and ultimate strain of VIII− Ba 8 Ga 16 Sn 30 can be significantly increased by the structural coordination accommodating with the stiffness of the Ga−Ge bond to achieve simultaneous bond breaking. Our findings demonstrate that the element substitution strategy is an effective approach for designing highly robust clathrates.

show abstract

“…However, these transport properties are interrelated by carrier concentration and electronic band structure; it is difficult to optimize one transport property without degrading the others. − Therefore, it is challenging to achieve a high energy conversion efficiency, which is the major obstacle for the widespread application of thermoelectric devices. To surmount this challenge, various strategies have been developed to optimize thermoelectric performances, such as nanostructuring, − off-centering atom, − band convergence, − resonant level, , intrinsically large anharmonicity, − and entropy engineering. − …”

Section: Introductionmentioning

confidence: 99%

Implications and Optimization of Domain Structures in IV–VI High-Entropy Thermoelectric Materials

Liu,

Xie,

et al. 2024

J. Am. Chem. Soc.

Self Cite

View full text Add to dashboard Cite

High-entropy semiconductors are now an important class of materials widely investigated for thermoelectric applications. Understanding the impact of chemical and structural heterogeneity on transport properties in these compositionally complex systems is essential for thermoelectric design. In this work, we uncover the polar domain structures in the high-entropy PbGeSnSe 1.5 Te 1.5 system and assess their impact on thermoelectric properties. We found that polar domains induced by crystal symmetry breaking give rise to well-structured alternating strain fields. These fields effectively disrupt phonon propagation and suppress the thermal conductivity. We demonstrate that the polar domain structures can be modulated by tuning crystal symmetry through entropy engineering in PbGeSnAg x Sb x Se 1.5+x Te 1.5+x . Incremental increases in the entropy enhance the crystal symmetry of the system, which suppresses domain formation and loses its efficacy in suppressing phonon propagation. As a result, the roomtemperature lattice thermal conductivity increases from κ L = 0.63 Wm −1 K −1 (x = 0) to 0.79 Wm −1 K −1 (x = 0.10). In the meantime, the increase in crystal symmetry, however, leads to enhanced valley degeneracy and improves the weighted mobility from μ w = 29.6 cm 2 V −1 s −1 (x = 0) to 35.8 cm 2 V −1 s −1 (x = 0.10). As such, optimal thermoelectric performance can be achieved through entropy engineering by balancing weighted mobility and lattice thermal conductivity. This work, for the first time, studies the impact of polar domain structures on thermoelectric properties, and the developed understanding of the intricate interplay between crystal symmetry, polar domains, and transport properties, along with the impact of entropy control, provides valuable insights into designing GeTe-based high-entropy thermoelectrics.

show abstract

Lattice dynamics and thermoelectric properties of diamondoid materials

Cited by 22 publications

References 219 publications

Ultrafast Combustion Synthesis and High Thermoelectric Performance of Mg₃Sb_2-xBi_x-Based Compounds

Ultrafast Combustion Synthesis and High Thermoelectric Performance of Mg₃Sb_2-xBi_x-Based Compounds

Deformation and Failure Mechanisms of Element-Substituted Thermoelectric Type-I and Type-VIII Clathrates

Implications and Optimization of Domain Structures in IV–VI High-Entropy Thermoelectric Materials

Contact Info

Product

Resources

About

Lattice dynamics and thermoelectric properties of diamondoid materials

Cited by 22 publications

References 219 publications

Ultrafast Combustion Synthesis and High Thermoelectric Performance of Mg3Sb2-xBix-Based Compounds

Ultrafast Combustion Synthesis and High Thermoelectric Performance of Mg3Sb2-xBix-Based Compounds

Deformation and Failure Mechanisms of Element-Substituted Thermoelectric Type-I and Type-VIII Clathrates

Implications and Optimization of Domain Structures in IV–VI High-Entropy Thermoelectric Materials

Contact Info

Product

Resources

About

Ultrafast Combustion Synthesis and High Thermoelectric Performance of Mg₃Sb_2-xBi_x-Based Compounds

Ultrafast Combustion Synthesis and High Thermoelectric Performance of Mg₃Sb_2-xBi_x-Based Compounds