Improved thermoelectric properties of doped A0.5B0.5NiSn (A, B = Ti, Zr, Hf) with a special quasirandom structure

Xu, Xiang; Liu, Yang; Fang, Wei; Teng, Sukai; He, Fuli; Wang, Yafan; Yin, Fuxing; Li, Jun; Li, Jia

doi:10.1007/s10853-020-05519-0

Cited by 4 publications

(7 citation statements)

References 58 publications

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“…The SQS for HH compounds can simulate the real experimental situation and match the experimental results. Our previous study has shown that the calculated maximum ZT values of Ti0.5Zr0.5NiSn, Ti0.5Hf0.5NiSn, and Zr0.5Hf0.5NiSn with SQS are 0.55 (899 K), 0.5 (778 K), and 0.55 (753 K), respectively, which are close to their corresponding experimental values of 0.69 (714 K), 0.3 (714 K), and 0.73 (700 K), respectively [43]. In this paper, we present a study of the HH compounds NbRhGe and NbIrGe using the first-principle calculations and the Boltzmann transport theory.…”

Section: Introductionsupporting

confidence: 78%

“…The above-mentioned discussion is based on the HH structure of ordered atomic occupation; however, the mixed atomic occupation between two sublattices often occurs in the experiment, which would result in a corresponding change of TE properties [43,65]. In this section, we explored the electronic structure and TE properties of the HH compounds NbXGe (X = Rh, Ir) with SQS via firstprinciple calculation and semi-classical Boltzmann transport equation, and the results were compared with the previous calculation results.…”

Section: Resultsmentioning

confidence: 99%

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Prediction of NbXGe (X = Rh, Ir) half-Heusler semiconducting compounds with promising thermoelectric property using 18-electron rule

Wang

et al. 2021

Appl. Phys. A

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The electronic structure, phonons, and thermoelectric transport characteristics of NbXGe (X = Rh, Ir) half-Heusler compounds have been investigated using the first principles based on density functional theory. These alloys show semiconducting character with 18-valence electrons per unit cell following the Slater-Pauling rule. The band gaps of NbRhGe and NbIrGe are 0.65 and 0.63 eV, respectively. The good thermoelectric properties are achieved by applying lattice strains. NbRhGe obtains the ZT value of 0.87 at 300 K at the strain of − 6% gaining a double enhancement compared with the unstrained case, and NbIrGe obtains the ZT value of 0.74 at 300 K at the strain of 6% gaining a 12% enhancement compared with the unstrained case. Moreover, the NbXGe (X = Rh, Ir) half-Heusler compounds with a special quasi-random structure have been modeled to simulate the inevitable atomic occupation disorder between two sublattices. The maximum ZT values of NbIrGe and NbRhGe with SQS are 1.01 (300 K) and 0.83 (1250 K), respectively, which are higher than their corresponding structure of ordered occupation (0.66 and 0.78, respectively). Our results indicate that NbXGe (X = Rh, Ir) should be good thermoelectric candidate materials.

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Section: Introductionsupporting

confidence: 78%

Section: Resultsmentioning

confidence: 99%

Prediction of NbXGe (X = Rh, Ir) half-Heusler semiconducting compounds with promising thermoelectric property using 18-electron rule

Wang

et al. 2021

Appl. Phys. A

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“…(a) Comparison of the obtained lowest κ l in this study with literature data. ,− (b) Relationship between lattice thermal conductivity and the Grüneisen parameter.…”

Section: Resultsmentioning

confidence: 67%

“…The calculation formula of the maximum theoretical efficiency is shown in eq S3. As shown in Figure c, the zT value of Ti 0.75 NiSb+2 mol % Fe is at a higher level compared to other ternary HHs. ,− The repeated measurement results for Ti 0.75 NiSb+2% mol % Fe are shown in Figures d and S4. The thermoelectric performance of Ti 0.75 NiSb+2 mol % Fe is highly reproducible under multiple cycle tests, indicating that it has good thermal stability.…”

Section: Resultsmentioning

confidence: 88%

“…The lowest κ l achieved in Ti 0.75 NiSb+2 mol % Fe is lower than that of many other ternary HH compounds, as shown in Figure a. ,− To further understand the effect of interface defects on κ l , sound velocities are measured at room temperature, as shown in Table S1. Both longitudinal (ν l ) and transverse (ν t ) sound velocities are found to barely change with Fe compositing, excluding the effect of lattice softening on κ l .…”

Section: Resultsmentioning

confidence: 99%

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Magnetically Enhanced Thermoelectric Performance of Ti_0.75NiSb+x mol % Fe (x = 0–5) Nanocomposites

Luo

Zhu

Wang

et al. 2022

ACS Appl. Mater. Interfaces

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Ti0.75NiSb is a half-Heusler compound with low lattice thermal conductivity due to a large number of cation vacancies. However, the higher carrier concentration limits the improvement of its thermoelectric performance. In this paper, magnetic Fe nanoparticles with a size of 30 nm are composited into Ti0.75NiSb in the form of the second phase. The charge transfer between Fe nanoparticles and Ti0.75NiSb leads to a decrease in carrier concentration. The strong interaction between the magnetic moment and carriers enhances the electron scattering, so that the scattering factor increases and the mobility decreases. The combined effect results in an increase of about 10% in the Seebeck coefficient and a decrease by about 14% in the electronic thermal conductivity at 873 K for the composite Ti0.75NiSb+2 mol % Fe. Meanwhile, the magnetic Fe nanoparticles provide additional scattering centers, leading to a decrease in lattice thermal conductivity. As a result, a zT value of 0.4 at 873 K is achieved for the composite Ti0.75NiSb+2 mol % Fe, which is 21% higher than that of Ti0.75NiSb. This work demonstrates that the compositing magnetic nanoparticles Fe can enhance the thermoelectric performance of Ti0.75NiSb.

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Enhancing thermoelectric performance of BaMg₂-based compounds by forming solid solutions and biaxial strain

Li¹,

Wang²,

He³

et al. 2021

J. Phys. D: Appl. Phys.

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Two strategies were proposed to optimize the thermoelectric performance of BaMg 2 (Bi,Sb) through a solid solution method and to tune the crystal field splitting energy of orbital by using first principles calculation and Boltzmann transport theory. The increase in Sb content leads to decreased weight carrier mobility due to the changes in the electronic structure. The lattice thermal conductivity for BaMg 2 SbBi can be as low as 0.45 W m −1 K −1 , which is lower than those of other compounds. The highest ZT of ∼0.88 for BaMg 2 SbBi has been obtained at 750 K with n-type doping carrier concentration of −8.28 × 10 18 cm −3 , indicating that reaching the optimal Sb content (i.e. BaMg 2 SbBi) can make a significant contribution to the maximization of the ZT of n-type BaMg 2 (Bi,Sb) solid solutions. Adjusting the crystal field splitting energy increases the effective mass of density of states, which causes the change in power factor (PF) value and achieves a maximum PF value. When the tensile strain for BaMg 2 Bi 2 , BaMg 2 SbBi, and BaMg 2 Sb 2 is 2%, 2%, and 6%, the ZT value is significantly improved, respectively. Therefore, minimizing crystal field splitting energy is also effective in the optimization of the ZT value.

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Improved thermoelectric properties of doped A0.5B0.5NiSn (A, B = Ti, Zr, Hf) with a special quasirandom structure

Cited by 4 publications

References 58 publications

Prediction of NbXGe (X = Rh, Ir) half-Heusler semiconducting compounds with promising thermoelectric property using 18-electron rule

Prediction of NbXGe (X = Rh, Ir) half-Heusler semiconducting compounds with promising thermoelectric property using 18-electron rule

Magnetically Enhanced Thermoelectric Performance of Ti_0.75NiSb+x mol % Fe (x = 0–5) Nanocomposites

Enhancing thermoelectric performance of BaMg₂-based compounds by forming solid solutions and biaxial strain

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Improved thermoelectric properties of doped A0.5B0.5NiSn (A, B = Ti, Zr, Hf) with a special quasirandom structure

Cited by 4 publications

References 58 publications

Prediction of NbXGe (X = Rh, Ir) half-Heusler semiconducting compounds with promising thermoelectric property using 18-electron rule

Prediction of NbXGe (X = Rh, Ir) half-Heusler semiconducting compounds with promising thermoelectric property using 18-electron rule

Magnetically Enhanced Thermoelectric Performance of Ti0.75NiSb+x mol % Fe (x = 0–5) Nanocomposites

Enhancing thermoelectric performance of BaMg2-based compounds by forming solid solutions and biaxial strain

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Product

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Magnetically Enhanced Thermoelectric Performance of Ti_0.75NiSb+x mol % Fe (x = 0–5) Nanocomposites

Enhancing thermoelectric performance of BaMg₂-based compounds by forming solid solutions and biaxial strain