Ultralow lattice thermal conductivity and high thermoelectric performance of monolayer KCuTe: a first principles study

Gu, Jinjie; Huang, Lirong; Liu, Shengzong

doi:10.1039/c9ra07828b

Cited by 28 publications

(13 citation statements)

References 51 publications

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“…These values are realized as the carrier concentrations in the range of 1 × 10 12 to 3 × 10 12 cm –2 by many methods, such as doping, applying strain, changing the generation environment, and so on. The ZT values of the InBrSe monolayer are much higher than that of previously reported FeOCl-type monolayers − and many excellent 2D TE materials, such as the KCuTe monolayer (2.71 at 700 K), 2D KAgSe (2.08 at 700 K), the δ-Cu 2 S monolayer (1.33 at 800 K), and so on. More importantly, we find that the maximum energy conversion efficiency of the InBrSe monolayer can reach 26.1%, which is comparable to that of the traditional heat engine.…”

Section: Discussionmentioning

confidence: 70%

“…Exploring new high-performance 2D TE materials is a very attractive way, and some new types excellent 2D TE materials have been reported, such as ZrS 3 (ZT is 2.44), Penda Silicon (ZT is 3.4), TiS 3 (ZT is 3.1), KCuTe (ZT is 2.71), KAgSe (ZT is 2.08), and the HfN 2 /MoTe 2 heterojunction (ZT is 2.28) . Recently, theoretical research has shown that FeOCl-type monolayers can achieve good TE performance due to their unique electronic and phonon transport properties. − Moreover, it has been found that FeOCl-type 2D materials have a multi-band valley in the conduction band.…”

Section: Introductionmentioning

confidence: 99%

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Valley Degeneracy-Enhanced Thermoelectric Performance in In-Based FeOCl-Type Monolayers

Huang

Feng

Wang

et al. 2022

ACS Appl. Energy Mater.

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A strategy to enhance the energy conversion efficiency of thermoelectric (TE) materials is to ensure that their band structure has as many energy valleys with high degeneracy as possible. In this work, this strategy is tested in the systems of In-based FeOCl-type monolayers. The TE performance of the InBrSe monolayer with an FeOCl-type structure is fully studied. Detailed calculations show that a higher valley degeneracy can lead to a larger Seebeck coefficient. An ultra-high power factor (PF) of 56.22 mW m–1 K–2 along the x-axis for the n-type doped InBrSe monolayer is found, which is higher than the maximum PF value of previously reported FeOCl-type materials. Such an excellent PF originates from the high energy valley degeneracy of the conduction band and the high connectivity of electronic conduction channels along the x-axis, which simultaneously enhance the Seebeck coefficient and the electrical conductivity. Meanwhile, the InBrSe monolayer has a short phonon lifetime and strong phonon anharmonicity, resulting in low phonon thermal conductivity. Combining the ultra-high PF and low phonon thermal conductivity, the ZT values of the InBrSe monolayer are 2.34, 3.85, and 5.12 at 300, 500, and 700 K, respectively. When the temperature of the cold end is 300 K and that of the hot end is 700 K, the maximum energy conversion efficiency of the InBrSe monolayer can reach 26.1%, which is comparable to that of the traditional heat engine. This study demonstrates that the InBrSe monolayer is a promising medium-temperature TE material and confirms that increasing valley degeneracy is a valuable way to improve the TE performance of 2D materials.

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Section: Discussionmentioning

confidence: 70%

Section: Introductionmentioning

confidence: 99%

Valley Degeneracy-Enhanced Thermoelectric Performance in In-Based FeOCl-Type Monolayers

Huang

Feng

Wang

et al. 2022

ACS Appl. Energy Mater.

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“…In addition, considering only LA phonon scattering using the deformation potential theory, a large number of thermoelectric materials with promising ZT values have been predicted, including a CdS monolayer (0.78 at room temperature), CdSe monolayer (0.5 at room temperature), 2D KAgSe nanosheet (2.08 at 700 K), monolayer penta-silicene (3.4 and 3.0 for P- and N-type at room temperature), Sb 2 Si 2 Te 6 monolayer (4.52 at room temperature for P-type), 2D heterobilayer (1.1 and 0.3 for P- and N-type doping at 300 K), N-type TiS 3 monolayer (3.1 and 0.5 along the Y and X axes), and so forth. Furthermore, the ZT values of KCuTe (2.71 at 700 K) and monolayer HfN 2 (2.28) are predicted using a simpler constant relaxation time approximation. However, it should be noted that the use of the deformation potential theory alone will mostly provide overestimated ZT values.…”

Section: Resultsmentioning

confidence: 99%

Strain Engineering for Tailored Carrier Transport and Thermoelectric Performance in Mixed Halide Perovskites CsPb(I_1–xBr_x)₃

Lin

Yan

Zhao

et al. 2021

ACS Appl. Energy Mater.

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Strain engineering of metal halide perovskites shows promise for better stability and device performance, but the impact on thermoelectric performance remains elusive. We demonstrate that the electronic structures and carrier transport properties in halide perovskites CsPb(I1–x Br x )3 can be tailored synergetically through the practical biaxial strain-engineering strategies. For the pure halide perovskite CsPbI3, the lattice geometry and electronic structures are basically retained under strains (from −6 to 8%), leading to moderately varied transport properties. Interestingly, under a −8% compressive strain, sharp changes in the carrier transport properties are observed in CsPbI3 because of the dramatically increased contribution of iodine electrons to the conduction band minimum. For the mixed halide perovskites, we find that CsPbI3/2Br3/2 is the thermodynamically most stable CsPb(I1–x Br x )3 as determined by the generalized quasi-chemical approximation method. The band gap, carrier effective mass, and other carrier transport properties of CsPbI3/2Br3/2 change dramatically in response to high external strains (≤−6 or ≥6%), accompanied by the ultralow thermal conductivities. Such abnormal phenomena originate from the distorted lattice geometry that is caused by the non-uniform internal stress distribution under high external strains. In addition, external strains can also tailor the optimal carrier concentration needed to achieve the maximum figure of merit (ZT), providing a new avenue to tackle the longstanding challenge in heavy-doping perovskites. Finally, the ZT values are very sensitive to the magnitude of strains, especially for mixed halide perovskites, showing enhanced ZT from ∼0.1 without strain to ∼0.9 under a −6% compressive strain at 300 K. This work provides practical biaxial strain-engineering strategies to enhance the thermoelectric performance and also to optimize the doping process in mixed halide perovskites.

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“…Materials with high and low thermal conductivities are crucial for the application ranging from the thermal management of electronic devices to energy sustainable development. , For example, on the one hand, with the increasing demand for high-performance optoelectronic devices, heat dissipation has become a noticeable factor limiting their performances, indicating that exploring materials of novel high thermal conductivity is an important field. On the other hand, as far as energy utilization, thermoelectric materials with low thermal conductivity can efficiently convert waste heat from solar energy, factories, or electrical equipment into electric energy. − Therefore, it is extremely significant to specify the materials with target high or low thermal conductivity from tens of millions of material candidates.…”

Section: Introductionmentioning

confidence: 99%

High-Throughput Estimation of Phonon Thermal Conductivity from First-Principles Calculations of Elasticity

et al. 2022

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Thermal conductivity is a crucial property for thermal management of modern electronics, thermal energy conversion, and energy sustainable development. However, it is very expensive and timeconsuming to calculate the phonon thermal conductivity of materials through the fully ab initio calculations or molecular dynamics simulations. Exploiting the fundamental correlation between elastic properties (bulk and shear modulus) and phonon thermal conductivity of crystalline materials, we develop an efficient method, phonon−elasticity−thermal (PET) model to rapidly and accurately estimate the phonon thermal conductivity at the high-temperature limit based on the Born−von Karman periodic boundary condition and Umklapp phonon−phonon scattering relaxation time approximation. As a demonstration, we calculate the phonon thermal conductivities of 226 inorganic solid materials covering the whole 7 crystalline systems within a high-throughput calculation framework on account of our PET model. The highthroughput prediced phonon thermal conductivities is in good agreement with experimental measurements. Our results imply the potential application of the elasticity-based phonon thermal conductivity estimation to screen or guide the material discovery of target phonon thermal conductivity and also provide a reference for the study of phonon−elasticity−thermal relationship.

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Ultralow lattice thermal conductivity and high thermoelectric performance of monolayer KCuTe: a first principles study

Abstract: The excellent thermoelectric performance of monolayer KCuTe is discovered by first-principles study for the first time.

Cited by 28 publications

References 51 publications

Valley Degeneracy-Enhanced Thermoelectric Performance in In-Based FeOCl-Type Monolayers

Valley Degeneracy-Enhanced Thermoelectric Performance in In-Based FeOCl-Type Monolayers

Strain Engineering for Tailored Carrier Transport and Thermoelectric Performance in Mixed Halide Perovskites CsPb(I_1–xBr_x)₃

High-Throughput Estimation of Phonon Thermal Conductivity from First-Principles Calculations of Elasticity

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Ultralow lattice thermal conductivity and high thermoelectric performance of monolayer KCuTe: a first principles study

Abstract: The excellent thermoelectric performance of monolayer KCuTe is discovered by first-principles study for the first time.

Cited by 28 publications

References 51 publications

Valley Degeneracy-Enhanced Thermoelectric Performance in In-Based FeOCl-Type Monolayers

Valley Degeneracy-Enhanced Thermoelectric Performance in In-Based FeOCl-Type Monolayers

Strain Engineering for Tailored Carrier Transport and Thermoelectric Performance in Mixed Halide Perovskites CsPb(I1–xBrx)3

High-Throughput Estimation of Phonon Thermal Conductivity from First-Principles Calculations of Elasticity

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Strain Engineering for Tailored Carrier Transport and Thermoelectric Performance in Mixed Halide Perovskites CsPb(I_1–xBr_x)₃