Prediction of thermoelectric performance for monolayer HfNI

Dai, Hua; Xu, Bin

doi:10.1007/s12034-021-02634-9

Cited by 1 publication

(2 citation statements)

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“…This observation aligns with the findings reflected by the energy band and density of states. In comparison to HfNI, HfNF materials have a higher Seebeck coefficient at 500 K [25]. Figures 9(e), (f) present the Seebeck coefficient curves under various strain conditions at a temperature of 900 K. The findings demonstrate that the application of strain results in a higher Seebeck coefficient compared to no strain, consistent with the results observed at other temperatures.…”

Section: Electrical Transport Propertiessupporting

confidence: 79%

“…Recently, Yun et al isolated a novel two-dimensional material called HfNCl and ZrNCl from van der Waals layered materials and demonstrated that they exhibit semiconductor behavior [24]. DAI et al found that the material HfNI exhibits a maximum ZT value of 0.91 at 500 K [25]. Zhang et al discovered that TiNBr exhibits a high Seebeck coefficient at 800 K, resulting in ZT values achievable 0.66 [26].…”

Section: Introductionmentioning

confidence: 99%

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Effect of uniaxial compressive strain on the thermoelectric properties of two-dimensional HfNF

Chang,

Zhang,

et al. 2024

Phys. Scr.

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Two-dimensional transition metal nitride halides have shown promise in thermoelectric applications due to their low dimensionality, xcellent electron transfer properties, and quantum confinement of carriers. This study focuses on investigating the impact of uniaxial compressive strain on the stability,electronic and thermoelectric properties of monolayer HfNF through first-principles calculations. The research findings reveal that the semiconductor properties of monolayer HfNF remain unchanged under various strain conditions. Furthermore,the thermoelectric properties of monolayer HfNF materials are examined using Slack model and the Boltzmann transport theory under different strain conditions.The findings indicate that applying uniaxial compressive strains at temperatures of 500 K, 700K, and 900 K increase the Seebeck coefficients of n-type and p-type HfNF, resulting in an enhanced power factor for the material. Specifically, the power factor of p-type HfNF under uniaxial compressive strain increased by 83%, with the ZT value reaching 2.01 at 900 K, which is approximately 40% higher than the ZT value without strain. These results suggest that strain can be utilized as a modulation method to enhance the thermoelectric prop erties of materials. Moreover, the study suggests that two-dimensional HfNF holds great promise for thermoelectric applications when subjected to uniaxial compressive strain.

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Section: Electrical Transport Propertiessupporting

confidence: 79%