Phonon anharmonicity in binary chalcogenides for efficient energy harvesting

Parajuli, Prakash; Bhattacharya, Sriparna; Rao, Rahul; Rao, Apparao M.

doi:10.1039/d1mh01601f

Cited by 8 publications

(2 citation statements)

References 225 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Bismuth telluride (Bi 2 Te 3 ) and its alloys are some of the most well-known and commercially used thermoelectric materials, with optimal efficiency around room temperatures (300 ∼ 400 K) [9]. For higher temperature applications, in the medium-temperature range of approximately 500 ∼ 900 K, binary chalcogenides (IV-VI compounds) dominate the field of thermoelectric materials due to their low thermal conductivities [10][11][12][13][14][15][16][17][18][19][20][21][22][23]. Researchers have extensively studied mixtures of these compounds to further enhance their performance [24][25][26][27][28][29][30][31][32][33].…”

Section: Introductionmentioning

confidence: 99%

Exploring thermal properties of PbSnTeSe and PbSnTeS high entropy alloys with machine-learned potentials

Chang

2024

Modelling Simul. Mater. Sci. Eng.

View full text Add to dashboard Cite

Lattice thermal conductivity plays an important role in material science, especially significant in thermoelectric materials. Recent research has unveiled the potential of high entropy alloys (HEAs) as good candidates for thermoelectric materials due to their notably low lattice thermal conductivity. This study investigates the lattice thermal conductivities of two specific HEAs, namely PbSnTeSe and PbSnTeS, through the application of molecular dynamics simulations (MDS) with machine-learned potentials. The findings not only demonstrate substantial agreement with experimental results for PbSnTeSe but also highlight the precision and efficiency of machine-learned potentials as a powerful tool in material research. The combination of machine-learned potentials with classical MDS offers an effective solution for simulating the thermodynamic properties of complicated systems like HEAs, with accuracy comparable to first-principle calculations. Furthermore, the investigation reveals that the lattice thermal conductivities of PbSnTeS are lower than those of PbSnTeSe, indicating its potential as a promising candidate for thermoelectric materials.

show abstract

Section: Introductionmentioning

confidence: 99%

Exploring thermal properties of PbSnTeSe and PbSnTeS high entropy alloys with machine-learned potentials

Chang

2024

Modelling Simul. Mater. Sci. Eng.

View full text Add to dashboard Cite

show abstract

“…Therefore, it is critical to decouple the intrinsic relationships between thermoelectric parameters to maximize the ultimate ZT and energy conversion efficiency. Band engineering, − entropy engineering, − resonant levels, , phonon anharmonicity, , all-scale hierarchical architecture, and nanoengineering , have been identified as effective strategies for optimizing the thermoelectric performance of various thermoelectric systems including (Ge/Sn/Pb)(S/Se/Te), ,, Mg 2 Si, , Mg 3 Sb 2 , − (Sr/Ca)TiO 3 , ,, (Cu/Ag)(Fe/Ga/In)(S/Se/Te) 2 , − Ag(Sb/Bi)(S/Se/Te) 2 , , (Cu/Ag) 2 (S/Se/Te), ,,, and half-Heusler alloys. , In summary, it is imperative to manipulate the electrical and thermal transport properties cooperatively.…”

Section: Introductionmentioning

confidence: 99%

Enhancing Thermoelectric Performance of CuInTe₂ via Trace Ag Doping at Indium Sites

Yang,

Jiang,

et al. 2023

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

Thermoelectric technology can be utilized to directly convert waste heat into electricity, aiming at energy harvesting in an environmentally friendly manner. As a promising p-type thermoelectric material, CuInTe 2 possesses a high inherent lattice thermal conductivity, which limits the practical implementation in the field of thermoelectricity. Herein, through the combination of vacuum melting and annealing along with hotpressure sintering techniques, we demonstrated that CuIn 0.95 Ag 0.05 Te 2 thermoelectric materials with trace Ag doping can exhibit a notably high Seebeck coefficient of 614 μV/K, arising from the high density-of-states effective mass and reduced carrier concentration. Owing to the diminished lattice thermal conductivity derived from Umklapp scattering induced by point defects and dislocation, stemming from the trace Ag doping at In sites rather than Cu sites, CuIn 0.95 Ag 0.05 Te 2 exhibited a maximum figure of merit (ZT) of 1.38 at 823 K, an 18% enhancement over pristine CuInTe 2 , leading to a maximum average ZT of 0.67 across temperatures ranging from 303 to 823 K. In essence, our work underscores the efficacy of doping engineering and point defects in tailoring the thermoelectric performance of CuInTe 2 -based materials. This study not only contributes to advancing the fundamental understanding of thermoelectric enhancement but also lays out a practical pathway toward the realization of high-performance CuInTe 2 -based thermoelectric materials.

show abstract

The Doping Strategies for Modulation of Transport Properties in Thermoelectric Materials

Xiong,

Han,

Wang

et al. 2024

Adv Funct Materials

View full text Add to dashboard Cite

Doping is a key method employed in semiconductor technology for tuning the carrier‐density‐dependent electrical properties. In thermoelectric materials, which are typically heavily doped semiconductors, more impact factors are needed to be considered due to the heavy dose doping compared to normal semiconductors beyond carrier concentration optimization, such as band structure modification, carrier scattering mechanism and even thermal transport property. In this review, the doping effect determined by the intrinsic band features and vice versa the influence of dopants on band structure is first illustrated; and then introduce the approaches to overcoming the dilemma in effective doping caused by the temperature‐dependent optimal carrier concentration. Second, the strategies including rational vacancy design, proper selection of dopants and lattice purification toward high efficient doping and weakened carrier scattering strength are reviewed. Third, the recent discovery of the effect of dopant on thermal transport is highlighted covering the dopant‐induced local lattice distortion and exceptional strong electron‐phonon coupling. Finally, a perspective is given for the doping strategies to further boost the performance of thermoelectric materials.

show abstract

Phonon anharmonicity in binary chalcogenides for efficient energy harvesting

Abstract: Thermoelectric (TE) materials have received much attention due to their ability to harvest waste heat energy. TE materials must exhibit a low thermal conductivity (κ) and a high power factor...

Cited by 8 publications

References 225 publications

Exploring thermal properties of PbSnTeSe and PbSnTeS high entropy alloys with machine-learned potentials

Exploring thermal properties of PbSnTeSe and PbSnTeS high entropy alloys with machine-learned potentials

Enhancing Thermoelectric Performance of CuInTe₂ via Trace Ag Doping at Indium Sites

The Doping Strategies for Modulation of Transport Properties in Thermoelectric Materials

Contact Info

Product

Resources

About

Phonon anharmonicity in binary chalcogenides for efficient energy harvesting

Abstract: Thermoelectric (TE) materials have received much attention due to their ability to harvest waste heat energy. TE materials must exhibit a low thermal conductivity (κ) and a high power factor...

Cited by 8 publications

References 225 publications

Exploring thermal properties of PbSnTeSe and PbSnTeS high entropy alloys with machine-learned potentials

Exploring thermal properties of PbSnTeSe and PbSnTeS high entropy alloys with machine-learned potentials

Enhancing Thermoelectric Performance of CuInTe2 via Trace Ag Doping at Indium Sites

The Doping Strategies for Modulation of Transport Properties in Thermoelectric Materials

Contact Info

Product

Resources

About

Enhancing Thermoelectric Performance of CuInTe₂ via Trace Ag Doping at Indium Sites