Strain engineering of polar optical phonon scattering mechanism – an effective way to optimize the power-factor and lattice thermal conductivity of ScN

Panneerselvam, Iyyappa Rajan; Kim, Man Hea; Baldo, Carlos; Wang, Yan; Sahasranaman, Mahalakshmi

doi:10.1039/d1cp02971a

Cited by 5 publications

(2 citation statements)

References 52 publications

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“…[9][10][11][12] However, it is generally difficult to achieve that due to the strong coupling between S, σ and κ. 13 Therefore, some strategies, including dimension reduction, 14 band structure engineering, 15 nanostructuring, 16 doping 17 and applying pressure and strain 8,18 are used to increase S with improved band degeneracy 19 or multienergy valley effect, 20 to enhance σ with increased carrier concentration/mobility, 12 or to reduce κ l with pronounced phonon anharmonic scattering 21 for improving the TE performance of existing TE materials.…”

Section: Introductionmentioning

confidence: 99%

Strain‐induced effects on thermoelectric performance of layered LaCuOSe

Feng,

Zu,

Qiao

et al. 2023

J Am Ceram Soc.

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In this study, the strain‐induced effects on thermal and electrical transport properties of LaCuOSe are studied by combining first‐principles calculations with semi‐classical Boltzmann transport theory. The results show that external strain affects the crystal and electronic structures of LaCuOSe significantly. It is interesting to find that the electrical conductivity of n‐type LaCuOSe is improved by the tensile strain. In addition, the tensile strain also has positive effects on the Seebeck coefficient of p‐type doped LaCuOSe. Consequently, the power factor of p‐type doped LaCuOSe is enhanced by 18.2% under 10% tensile strain at 800 K. However, due to the obviously affected mechanical properties of LaCuOSe under external strain, the decreased Grüneisen constant and reduced Debye temperatures are resulted, and the lattice thermal conductivity of LaCuOSe at 300 K increases from 2.91 to 5.95 Wm/K with the tensile strain increasing from 0% to 10%. The sharply increased thermal conductivity finally results in the optimal ZT value of 0.076 and 0.417 for ideal p‐ and n‐type LaCuOSe at 800 K being reduced to 0.048 and 0.286 under 10% tensile strain, respectively. These results suggest that the thermoelectrical properties of LaCuOSe need to be further improved for its application under stress.

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Section: Introductionmentioning

confidence: 99%

Strain‐induced effects on thermoelectric performance of layered LaCuOSe

Feng,

Zu,

Qiao

et al. 2023

J Am Ceram Soc.

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“…It is worth mentioning that the electronic structures of 2D materials are easily affected by applied strains [ 26 , 27 , 28 ]. Strain engineering has been theoretically and experimentally proposed as a valid way to enhance the thermoelectric properties of 2D thermoelectric materials [ 29 , 30 ]. Experimentally, the thermal conductivity of the Bi 2 Te 3 monolayer can be reduced by 50% by applying a tensile strain of 6% [ 31 ].…”

Section: Introductionmentioning

confidence: 99%

Strain-Enhanced Thermoelectric Performance in GeS2 Monolayer

et al. 2022

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Strain engineering has attracted extensive attention as a valid method to tune the physical and chemical properties of two-dimensional (2D) materials. Here, based on first-principles calculations and by solving the semi-classical Boltzmann transport equation, we reveal that the tensile strain can efficiently enhance the thermoelectric properties of the GeS2 monolayer. It is highlighted that the GeS2 monolayer has a suitable band gap of 1.50 eV to overcome the bipolar conduction effects in materials and can even maintain high stability under a 6% tensile strain. Interestingly, the band degeneracy in the GeS2 monolayer can be effectually regulated through strain, thus improving the power factor. Moreover, the lattice thermal conductivity can be reduced from 3.89 to 0.48 W/mK at room temperature under 6% strain. More importantly, the optimal ZT value for the GeS2 monolayer under 6% strain can reach 0.74 at room temperature and 0.92 at 700 K, which is twice its strain-free form. Our findings provide an exciting insight into regulating the thermoelectric performance of the GeS2 monolayer by strain engineering.

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