Studying the lifetime of charge and heat carriers due to intrinsic scattering mechanisms in FeVSb half-Heusler thermoelectric

Shastri, Shivprasad S.; Pandey, Sudhir K.

doi:10.1088/1361-648x/abfab4

Cited by 7 publications

(5 citation statements)

References 65 publications

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“…electron-electron scattering, electron-phonon scattering, phonon-phonon scattering, electron-defect scattering, phonon-defect scattering etc. The calculation of τ by considering all these scattering sources is quite a difficult job which requires heavy computational cost [56] and also beyond the scope of our present study. That's why we have chosen the simple method to extract τ to see whether this τ can explain the other τ dependent quantity or not.…”

Section: Calculated Transport Propertiesmentioning

confidence: 99%

Experimental and computational approaches to study the high temperature thermoelectric properties of novel topological semimetal CoSi

Sk¹,

Shahi²,

Pandey³

2022

J. Phys.: Condens. Matter

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Here, we study the thermoelectric properties of topological semimetal CoSi in the temperature range 300 − 800 K by using combined experimental and density functional theory (DFT) based methods. CoSi is synthesized using arc melting technique and the Rietveld refinement gives the lattice parameters of a = b = c = 4.445 Å . The measured values of Seebeck coefficient (S) shows the non-monotonic behaviour in the studied temperature range with the value of ∼ −81 μV/K at room temperature. The |S| first increases till 560 K (∼ −93 μV/K) and then decreases up to 800 K (∼ −84 μV/K) indicating the dominating n-type behaviour in the full temperature range. The electrical conductivity, σ (thermal conductivity, κ) shows the monotonic decreasing (increasing) behaviour with the values of ∼5.2×105 (12.1 W/m-K) and ∼3.6×105 (14.2 W/m-K) Ω−1 m−1 at 300 K and 800 K, respectively. The κ exhibits the temperature dependency as, κ ∝ T0.16 . The DFT based Boltzmann transport theory is used to understand these behaviour. The multi-band electron and hole pockets appear to be mainly responsible for deciding the temperature dependent transport behaviour. Specifically, the decrease in the |S| above 560 K and change in the slope of σ around 450 K are due to the contribution of thermally generated charge carriers from the hole pockets. The temperature dependent relaxation time (τ ) is computed by comparing the experimental σ with calculated σ/τ and it shows temperature dependency of 1/T0.35 . Further this value of τ is used to calculate the temperature dependent electronic part of thermal conductivity (κe) and it gives fairly good match with the experiment. Present study suggests that electronic band-structure obtained from DFT provides reasonably good estimate of the transport coefficients of CoSi in the high temperature region of 300 − 800 K.

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Section: Calculated Transport Propertiesmentioning

confidence: 99%

Experimental and computational approaches to study the high temperature thermoelectric properties of novel topological semimetal CoSi

Sk¹,

Shahi²,

Pandey³

2022

J. Phys.: Condens. Matter

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“…This transition is also expected to show different transport properties in normal insulating phase than topological phase 33 . Also, understanding the intrinsic scattering like EPI of any material is important for tailoring the thermoelectric properties of any particular material 34 .…”

Section: Introductionmentioning

confidence: 99%

Evidence of phase stability, topological phonon and temperature-induced topological phase transition in rocksalt SnS and SnSe

Sihi,

Pandey

2022

Preprint

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Both SnS and SnSe have been experimentally and theoretically confirmed as topological crystalline insulators in native rocksalt structure. Here, phononic structure, thermodynamical properties and temperature dependent electron-phonon interaction (EPI) have investigated for both the materials in rocksalt phase. Previously performed theoretical studies have predicted the phase instability of SnS in this crystal structure at ambient condition. But, after a detailed study performing on the phonon calculation of SnS, we have predicted the phase stability of SnS with considering the Sn 4p orbitals as valence states in ab − initio calculation. The importance of long range Coulomb forces along with the themodynamical properties are also described in detailed for both materials. The computed value of Debye temperature (ΘD) for SnS (SnSe) is ∼315.0 K (∼201.7 K). The preliminary evidence of topological phonon is found along X-W direction, where the linear band touching is observed as compared to type II Weyl phononic material ZnSe 1 . The topological phase transition is seen for these materials due to EPI, where non-linear temperature dependent bandgap is estimated. The predicted value of transition temperature for SnS (SnSe) is found to be ∼700 K, where after this temperature the non-trivial to trivial topological phase is seen. The strength of EPI shows more stronger impact on the electronic structure of SnS than SnSe material. The reason of non-linear behaviour of bandgap with rise in temperature is discussed with the help of temperature dependent linewidths and lineshifts of conduction band and valence band due to EPI. The present study reveals the phase stability of SnS along with the comparative study of thermal effect on EPI of SnS and SnSe. Further, the possibility of temperature induced topological phase transition provides one of important behaviour to apply these two materials for device making application.

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“…This transition is also expected to show different transport properties in normal insulating phase than topological phase [34]. Also, understanding the intrinsic scattering like EPI of any material is important for tailoring the thermoelectric properties of any particular material [35].…”

Section: Introductionmentioning

confidence: 99%

Evidence of phase stability, topological phonon and temperature-induced topological phase transition in rocksalt SnS and SnSe

Sihi¹,

Pandey²

2022

J. Phys.: Condens. Matter

Self Cite

View full text Add to dashboard Cite

Both SnS and SnSe have been experimentally and theoretically confirmed as topological crystalline insulators in native rocksalt structure. Here, phononic structure, thermodynamical properties and temperature dependent electron-phonon interaction (EPI) have investigated for both the materials in rocksalt phase. Previously performed theoretical studies have predicted the phase instability of SnS in this crystal structure at ambient condition. But, after a detailed study performing on the phonon calculation of SnS, we have predicted the phase stability of SnS with considering the Sn 4p orbitals as valence states in ab − initio calculation. The importance of long range Coulomb forces along with the themodynamic properties are also described in detailed for both materials. The computed value of Debye temperature (ΘD) for SnS (SnSe) is ∼315.0 K (∼201.7 K). The preliminary evidence of topological phonon is found along X-W direction, where the linear band touching is observed as compared to type II Weyl phononic material ZnSe1. The topological phase transition is seen for these materials due to EPI, where non-linear temperature dependent bandgap is estimated. The predicted value of transition temperature for SnS (SnSe) is found to be ∼700 K, where after this temperature the non-trivial to trivial topological phase is seen. The strength of EPI shows more stronger impact on the electronic structure of SnS than SnSe material. The reason of non-linear behaviour of bandgap with rise in temperature is discussed with the help of temperature dependent linewidths and lineshifts of conduction band and valence band due to EPI. The present study reveals the phase stability of SnS along with the comparative study of thermal effect on EPI of SnS and SnSe. Further, the possibility of temperature induced topological phase transition provides one of important behaviour to apply these two materials for device making application.

show abstract

Studying the lifetime of charge and heat carriers due to intrinsic scattering mechanisms in FeVSb half-Heusler thermoelectric

Cited by 7 publications

References 65 publications

Experimental and computational approaches to study the high temperature thermoelectric properties of novel topological semimetal CoSi

Experimental and computational approaches to study the high temperature thermoelectric properties of novel topological semimetal CoSi

Evidence of phase stability, topological phonon and temperature-induced topological phase transition in rocksalt SnS and SnSe

Evidence of phase stability, topological phonon and temperature-induced topological phase transition in rocksalt SnS and SnSe

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