Thermoelectric performance of half-Heusler compounds TiNiSn and TiCoSb

Wang, L. L.; Miao, Lin; Wang, Z. Y.; Wei, Wen-Hou; Xiong, Rui; Liu, H. J.; Shi, Jing; Tang, Xinfeng

doi:10.1063/1.3056384

Cited by 79 publications

(47 citation statements)

References 30 publications

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“…The relaxed lattice constants of undoped and doped TiCoSb are summarized in Table 1. For Ti/Zr/HfCoSb, the optimized lattice constants are in good agreement with the experimental [25] and other theoretical results [24] [26], with slight overestimates typical of the GGA [27]. The above results indicate that the crystal model was rational and could be used for computational prediction.…”

Section: Crystal Structuressupporting

confidence: 75%

“…The unit cell of TiCoSb is shown in Figure 1(a). It can be seen, the unit cell contains four formula units with the Co, Sb and Ti atoms located at the 4a: (0, 0, 0), 4d: (3/4, 3/4, 3/4) and 4c: (1/4, 1/4, 1/4) positions, respectively [24]. To simulate the M (M = Zr, Hf) doped on TiCoSb system, we studied the substitution of Ti by M in different doping concentrations.…”

Section: Crystal Structuresmentioning

confidence: 99%

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First-Principles Investigation of the Effect of M-Doped (M = Zr, Hf) TiCoSb Half-Heusler Thermoelectric Material

Sun¹,

Li²,

Zhao³

et al. 2015

MSCE

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The M-doping (M = Zr, Hf) effects on the electronic structures and thermoelectric performance of TiCoSb were studied by first-principles calculations. The band structure analysis shows that substituting Ti with M does not change the band structures of these systems significantly. Most of the M-doped systems have a lower band gap value than that of TiCoSb; especially Ti 0.5 Zr 0.5 CoSb has the lowest energy band gap value of 0.971 eV. Besides, the amplitudes of the density of states in the region of the valence bands for M-doped systems show a similar but slightly higher value than TiCoSb. Those suggest that these compounds could have better thermoelectric performance than TiCoSb. The phonon dispersion relations show that the larger mass of Zr/Hf with respect to Ti lowers the optical modes and induces mixing with the acoustic branches. Our calculations offer a valuable insight on how to characterize complicated crystal structures of thermoelectric materials and optimize the material composition.

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Section: Crystal Structuressupporting

confidence: 75%

Section: Crystal Structuresmentioning

confidence: 99%

First-Principles Investigation of the Effect of M-Doped (M = Zr, Hf) TiCoSb Half-Heusler Thermoelectric Material

Sun¹,

Li²,

Zhao³

et al. 2015

MSCE

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“…All these works are in experiment and short of combination with theoretical calculation and analysis. So far, available theoretical studies in recent years are only focused on the properties of electronic structure and PF [9,10], and research on  is still lacking in theory, because it is difficult to estimate effectively the lattice thermal conductivity. In the present work, we will systematically study the thermal conductivity of basic…”

Section: T S Zt mentioning

confidence: 99%

Examining the thermal conductivity of the half-Heusler alloy TiNiSn by first-principles calculations

Ding¹,

Gao²,

Yao³

2015

J. Phys. D: Appl. Phys.

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The thermoelectric properties of half-Heus ler alloy TiNiSn have been studied for decade, however, theoretical report on its thermal conductivity is still little known, because it is difficult to estimate effectively the lattice thermal conductivity. In this work, we use the ShengBTE code developed recently to examine the lattice thermal conductivity of TiNiSn. The calculated lattice thermal conductivity at room temperature is 7.6 W/mK, which is close to the experimental value of 8 W/mK. We also find that the total and lattice thermal conductivities dependent temperature are in good agreement with available experiments, and the total thermal conductivity is dominated by the lattice contribution. The present work is useful for the theoretical prediction of lattice thermal conductivity and the optimization of thermoelectric performance.

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“…Remarkable progress has been made in recent years exploring different classes of materials for better TE performance. [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] Few materials with zT > 1 are known.…”

Section: Introductionmentioning

confidence: 99%

Thermoelectric properties of chalcopyrite type CuGaTe2 and chalcostibite CuSbS2

Gudelli

Kanchana

Vaitheeswaran

et al. 2013

Journal of Applied Physics

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Electronic and transport properties of CuGaTe 2 , a hole-doped ternary copper based chalcopyrite type semiconductor, are studied using calculations within the Density Functional Theory and is associated with anisotropic transport from a combination of heavy and light bands. Also for CuSbS 2 (chalcostibite) a better performance is obtained for p-type than for n-type doping. The variation of the thermopower as a function of temperature and concentration suggests that CuSbS 2 will be a good thermoelectric material at low temperatures, similarly to the isostructural CuBiS 2 compound.

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Thermoelectric performance of half-Heusler compounds TiNiSn and TiCoSb

Cited by 79 publications

References 30 publications

First-Principles Investigation of the Effect of M-Doped (M = Zr, Hf) TiCoSb Half-Heusler Thermoelectric Material

First-Principles Investigation of the Effect of M-Doped (M = Zr, Hf) TiCoSb Half-Heusler Thermoelectric Material

Examining the thermal conductivity of the half-Heusler alloy TiNiSn by first-principles calculations

Thermoelectric properties of chalcopyrite type CuGaTe2 and chalcostibite CuSbS2

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