Density of state effective mass and related charge transport properties in K-doped BiCuOSe

Lee, Dong Sun; An, Tae Ho; Jeong, Mahn; Choi, Hyosung; Lim, Young Soo; Seo, Won Seon; Park, Cheol Hee; Park, Chan; Park, Hyung Ho

doi:10.1063/1.4837475

Cited by 71 publications

(20 citation statements)

References 25 publications

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“…LiCoO 2 , BiCuOSe). 6,[15][16][17][18] Figures 1a and 1b show two example crystal structures of well-known vdW layered materials. Although individual structures have been known for decades, the classification and large-scale compilation of vdW layered structures came surprisingly late.…”

Section: Introductionmentioning

confidence: 99%

Ionic vs. van der Waals layered materials: identification and comparison of elastic anisotropy

et al. 2018

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In this work, we expand the set of known layered compounds to include ionic layered materials, which are well known for superconducting, thermoelectric, and battery applications. Focusing on known ternary compounds from the ICSD, we screen for ionic layered structures by expanding upon our previously developed algorithm for identification of van der Waals (vdW) layered structures, thus identifying over 1,500 ionic layered compounds. Since vdW layered structures can be chemically mutated to form ionic layered structures, we have developed a methodology to structurally link binary vdW to ternary ionic layered materials. We perform an in-depth analysis of similarities and differences between these two classes of layered systems and assess the interplay between layer geometry and bond strength with a study of the elastic anisotropy. We observe a rich variety of anisotropic behavior in which the layering direction alone is not a simple predictor of elastic anisotropy. Our results enable discovery of new layered materials through intercalation or deintercalation of vdW or ionic layered systems, respectively, as well as lay the groundwork for studies of anisotropic transport phenomena such as sound propagation or lattice thermal conductivity. arXiv:1805.10489v1 [cond-mat.mtrl-sci]

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Section: Introductionmentioning

confidence: 99%

Ionic vs. van der Waals layered materials: identification and comparison of elastic anisotropy

et al. 2018

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“…When unintentionally doped, they are moderate band gap semiconductors (E g ~0.8 eV, in the case of BiCuSeO), and they exhibit only moderate electrical conductivity values (σ~10 S·cm −1 in the case of BiCuSeO at room temperature) with p-type conduction [8,9,10]. However, they can be very easily p-type doped by substituting Bi 3+ with a 2+ (Ba 2+ , Ca 2+ , Pb 2+ or Sr 2+ ) [9,10,11,12,13,14,15,16] or a 1+ (K + or Na + ) [17,18] element, or by the controlled introduction of copper vacancies [19]. This doping leads to a simultaneous decrease of the electrical resistivity and the Seebeck coefficient [9], and the thermoelectric power factor, defined as PF = S 2 /ρ (with S as the Seebeck coefficient and ρ the electrical resistivity), reaches about 0.7 × 10 −3 W·m −1 ·K −2 in optimally doped samples [11].…”

Section: Introductionmentioning

confidence: 99%

Structure and Transport Properties of the BiCuSeO-BiCuSO Solid Solution

Bérardan

Amzallag

et al. 2015

Materials

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Abstract:In this paper, we report on the crystal structure and the electrical and thermal transport properties of the BiCuSe1−xSxO series. From the evolution of the structural parameters with the substitution rate, we can confidently conclude that a complete solid solution exists between the BiCuSeO and BiCuSO end members, without any miscibility gap. However, the decrease of the stability of the materials when increasing the sulfur fraction, with a simultaneous volatilization, makes it difficult to obtain S-rich samples in a single phase. The band gap of the materials linearly increases between 0.8 eV for BiCuSeO and 1.1 eV in BiCuSO, and the covalent character of the Cu-Ch (Ch = chalcogen element, namely S or Se here) bond slightly decreases when increasing the sulfur fraction. The thermal conductivity of the end members is nearly the same, but a significant decrease is observed for the samples belonging to the solid solution, which can be explained by point defect scattering due to atomic mass and radii fluctuations between Se and S. When increasing the sulfur fraction, the electrical resistivity of the samples strongly increases, which could be linked to an evolution of the energy of formation of copper vacancies, which act as acceptor dopants in these materials.

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“…Recently, layered BiCuOSe has attracted considerable interests in TE applications, because it exhibits very low intrinsic thermal conductivity 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 . In the past few years, significant effort has been made to improve the ZT value of BiCuOSe.…”

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confidence: 99%

A first-principles study on the phonon transport in layered BiCuOSe

Shao

Tan

Liu

et al. 2016

Sci Rep

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First-principles calculations are employed to investigate the phonon transport of BiCuOSe. Our calculations reproduce the lattice thermal conductivity of BiCuOSe. The calculated grüneisen parameter is 2.4 ~ 2.6 at room temperature, a fairly large value indicating a strong anharmonicity in BiCuOSe, which leads to its ultralow lattice thermal conductivity. The contribution to total thermal conductivity from high-frequency optical phonons, which are mostly contributed by the vibrations of O atoms, is larger than 1/3, remarkably different from the usual picture with very little contribution from high-frequency optical phonons. Our calculations show that both the high group velocities and low scattering processes involved make the high-frequency optical modes contribute considerably to the total lattice thermal conductivity. In addition, we show that the sound velocity and bulk modulus along a and c axes exhibit strong anisotropy, which results in the anisotropic thermal conductivity in BiCuOSe.

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Density of state effective mass and related charge transport properties in K-doped BiCuOSe

Cited by 71 publications

References 25 publications

Ionic vs. van der Waals layered materials: identification and comparison of elastic anisotropy

Ionic vs. van der Waals layered materials: identification and comparison of elastic anisotropy

Structure and Transport Properties of the BiCuSeO-BiCuSO Solid Solution

A first-principles study on the phonon transport in layered BiCuOSe

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