Enhanced thermoelectric performance from bulk to monolayer BiSbS3 from first principle study

Xu, Bin; Yuan, Shaoheng; Liu, Xinyu; Ma, Shanshan; Zhang, Jing; Wang, Yusheng; Li, Jifang; Gu, Zihua; Yi, Lin

doi:10.1016/j.commatsci.2022.111497

Cited by 5 publications

(2 citation statements)

References 82 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…On the other hand, к ph tends to decrease with increasing charge concentration as σ increases [12]. This makes optimization method key in ensuring that the TE performance meets the adequacy [13][14][15][16]. Hence, calculating TE optimization is not a trivial matter.…”

Section: Introductionmentioning

confidence: 99%

Thermoelectric optimization using first principles calculation and single parabolic band model: a case of Ca_0.5La_0.5−xBi _x MnO₃ (x = 0, 0.25)

Raharjo,

Kurniawan,

Soegijono

et al. 2024

Modelling Simul. Mater. Sci. Eng.

View full text Add to dashboard Cite

Conducting optimization calculations for thermoelectric performance can be beneficial in guiding the direction of further experimental work. In our study, we utilize a combination of the first principle, Boltzmann transport and restructured single parabolic band model to investigate the half-doped semiconductors based on manganite. Ca0.5La0.5-xBixMnO3 (x = 0, 0.25) as samples shows the power factor (PF) optimum value of 30% and 69% for x = 0 and 0.25, respectively at a temperature of 800 K. In addition, both samples show two to three orders of magnitude smaller lattice thermal conductivity than their electronic thermal conductivity. This excludes complex phononic transport mechanisms from the calculation of the figure of merit (ZT). The ZT calculations of CLMO and CLBMO are corrected by the ratio of the transport relaxation time of electrical conductivity to the transport relaxation time of electronic thermal conductivity by the Lorenz number, resulting in ZT values of 0.063 and 0.327 at a temperature of 800 K, respectively.

show abstract

Section: Introductionmentioning

confidence: 99%

Thermoelectric optimization using first principles calculation and single parabolic band model: a case of Ca_0.5La_0.5−xBi _x MnO₃ (x = 0, 0.25)

Raharjo,

Kurniawan,

Soegijono

et al. 2024

Modelling Simul. Mater. Sci. Eng.

View full text Add to dashboard Cite

show abstract

“…On the other hand, кph tends to decrease with increasing charge concentration as σ increases 12 . This makes optimization methods key in ensuring that the TE performance meets the adequacy [13][14][15][16] . Hence, calculating thermoelectric optimization is not a trivial matter.…”

Section: Introductionmentioning

confidence: 99%

Thermoelectric optimization using first principles calculation and single parabolic band model: a case of the heavily doped oxide semiconductor

Raharjo

Kurniawan

Soegijono

et al. 2023

Preprint

View full text Add to dashboard Cite

Conducting optimization calculations for thermoelectric performance can be beneficial in guiding the direction of further experimental work. In our study, we utilize a combination of the first principle and restructured single parabolic band model to investigate heavily doped semiconductors based on manganite. Ca0.5L0.5MnO3 (CLMO) and Ca0.5L0.25Bi0.25MnO3 (CLBMO) as samples shows optimization of 30% and 69% respectively at a temperature of 800 K from their respective optimal values. In addition, both samples show two to three orders of magnitude smaller lattice thermal conductivity than their electronic thermal conductivity. This excludes complex phononic transport mechanisms from the calculation of the figure of merit (ZT). The ZT calculations of CLMO and CLBMO are corrected by the ratio of the transport relaxation time of electrical conductivity to the transport relaxation time of electronic thermal conductivity, resulting in ZT values of 0.063 and 0.327 at a temperature of 800 K, respectively.

show abstract

Enhanced thermoelectric performance of Zr1−xNiSnTax half-Heusler alloys: a first-principle study

Cao,

Cao

2024

J Comput Electron

View full text Add to dashboard Cite

Enhanced thermoelectric performance from bulk to monolayer BiSbS3 from first principle study

Cited by 5 publications

References 82 publications

Thermoelectric optimization using first principles calculation and single parabolic band model: a case of Ca_0.5La_0.5−xBi _x MnO₃ (x = 0, 0.25)

Thermoelectric optimization using first principles calculation and single parabolic band model: a case of Ca_0.5La_0.5−xBi _x MnO₃ (x = 0, 0.25)

Thermoelectric optimization using first principles calculation and single parabolic band model: a case of the heavily doped oxide semiconductor

Enhanced thermoelectric performance of Zr1−xNiSnTax half-Heusler alloys: a first-principle study

Contact Info

Product

Resources

About

Enhanced thermoelectric performance from bulk to monolayer BiSbS3 from first principle study

Cited by 5 publications

References 82 publications

Thermoelectric optimization using first principles calculation and single parabolic band model: a case of Ca0.5La0.5−x Bi x MnO3 (x = 0, 0.25)

Thermoelectric optimization using first principles calculation and single parabolic band model: a case of Ca0.5La0.5−x Bi x MnO3 (x = 0, 0.25)

Thermoelectric optimization using first principles calculation and single parabolic band model: a case of the heavily doped oxide semiconductor

Enhanced thermoelectric performance of Zr1−xNiSnTax half-Heusler alloys: a first-principle study

Contact Info

Product

Resources

About

Thermoelectric optimization using first principles calculation and single parabolic band model: a case of Ca_0.5La_0.5−xBi _x MnO₃ (x = 0, 0.25)

Thermoelectric optimization using first principles calculation and single parabolic band model: a case of Ca_0.5La_0.5−xBi _x MnO₃ (x = 0, 0.25)