Synthesis and thermal conductivities of ZnIn2Te4 and CdIn2Te4 with defect-chalcopyrite structure

Suriwong, Tawat; Kurosaki, Ken; Thongtem, Somchai; Harnwunggmoung, Adul; Plirdpring, Theerayuth; Sugahara, Tohru; Ohishi, Yuji; Muta, Hiroaki; Yamanaka, Shinşuke

doi:10.1016/j.jallcom.2011.04.086

Cited by 13 publications

(7 citation statements)

References 19 publications

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“…Wyckoff atomic coordinates of XIn2Te4 crystal are X (0, 0, 0), In 1 (0, 0, 0.5), In 2 (0, 0.5, 0. [8,19,[33][34][35]. They agree well with the available reported values in the case of ZnIn2Te4.…”

Section: Structural Propertiessupporting

confidence: 92%

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First-Principles Study of ZnIn2Te4 and HgIn2Te4 Defect-Chalcopyrite Semiconductors Under Different Pressures: Electronic, Elastic, And Optical Properties

Chandra

Kuḿar

2021

Preprint

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First-principle calculations of electronic, elastic, and optical properties for ZnIn2Te4 and HgIn2Te4 defect-chalcopyrite semiconductors have been performed using local density approximation (LDA). Computed energy bandgaps are 1.398 eV and 1.101 eV, respectively, for ZnIn2Te4 and HgIn2Te4, which show the indirect bandgaps behavior. Elastic parameters and Debye temperature have also been investigated at 0, 5, 10, 13, and 14 GPa pressures. Calculated results indicate that both semiconductors are covalent in nature at 0 GPa and become ionic afterward. Optical parameters have also been examined under 0, 5, 10, and 13 GPa in the energy span of 0 eV to 15 eV. The calculated values indicate that these semiconductors are mechanically stable up to 13 GPa and become unstable at 14 GPa. The Calculated values of all parameters are compared with the available experimental and reported values at 0 GPa. A reasonable agreement has been obtained between them. The values of these parameters at 5, 10, 13, and 14 GPa pressures are reported for the first time.

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Section: Structural Propertiessupporting

confidence: 92%

“…bandgap Eg values are presented in Table1, together with known data[7,8,19,[31][32][33][34][35][36][37]. The estimated values a, c, Ux, Uy, Uz, and Eg are also in fair concordance with the existing reported and experimental data.…”

supporting

confidence: 80%

First-Principles Study of ZnIn2Te4 and HgIn2Te4 Defect-Chalcopyrite Semiconductors Under Different Pressures: Electronic, Elastic, And Optical Properties

Chandra

Kuḿar

2021

Preprint

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“…A new series of compounds with IIB 1 :IIIA 2 :VIA 4 atomic ratio (vacancy-containing chalcogenides, VCCs, empty symbols in Figure a and b) − are shown to possess relatively higher power factors (around 20 μW/cm·K 2 ) than compounds under the same anion sublattices, as shown in Figure a. The structures of the VCCs are similar to the regular diamond-like compounds with part of the cations replaced by vacancies (Figure S1).…”

Section: Resultsmentioning

confidence: 93%

“…The VCCs, due to the high content of vacancy in the structure, offer a large freedom of optimizations for the TE performance since the vacancy sites can accommodate beneficial dopants. These compounds have scarcely been reported as TE materials and thus could be one kind of novel TE candidate. − …”

Section: Resultsmentioning

confidence: 99%

“…We also found some multinary compounds have nonbonding states like ZnTe, i.e., IpCOHP close to zero. All these compounds have no IB elements (Cu or Ag), e.g., the VCCs. − We have recently shown how the chemical composition of related tellurides and similar materials determines the electron count and the nature of the bonding, nonbonding, and antibonding states at the Fermi level …”

Section: Resultsmentioning

confidence: 99%

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Discovery of High-Performance Thermoelectric Chalcogenides through Reliable High-Throughput Material Screening

et al. 2018

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High-throughput (HTP) material design is an emerging field and has been proved to be powerful in the prediction of novel functional materials. In this work, an HTP effort has been carried out for thermoelectric chalcogenides with diamond-like structures on the newly established Materials Informatics Platform (MIP). Specifically, the relaxation time is evaluated by a reliable yet efficient method, which greatly improves the accuracy of HTP electrical transport calculations. The results show that all the compounds may have power factors over 10 μW/cm·K if fully optimized. A new series of diamond-like chalcogenides with an atomic ratio of 1:2:4 possess relatively higher electrical transport properties among all the compounds investigated. One particular compound, CdInTe, and its variations have been verified experimentally with a peak ZT over 1.0. Further analysis reveals the existence of general conductive networks and the similar Pisarenko relations under the same anion sublattice, and the transport distribution function is found to be a good indicator for the power factors for the compounds investigated. This work demonstrates a successful case study in HTP material screening.

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ChemInform Abstract: Synthesis and Thermal Conductivities of ZnIn₂Te₄ and CdIn₂Te₄ with Defect‐Chalcopyrite Structure.

et al. 2011

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Structure. -The title compounds are prepared by solid state reactions of stoichiometric mixtures of Zn or Cd, In2Te3, and Te (sealed silica tubes, 1053-1173 K, 3 d). The compounds have a defect-chalcopyrite tetragonal structure with vacancies (powder XRD). Thermal conductivity measurements are performed in the temperature range from room temperature to 850 K. The lattice thermal conductivities are compared with those of Zn-and Cd chalcopyrite compounds with no vacancies, revealing that the vacancies in the defect-chalcopyrite compounds are not responsible for the reduction of the lattice thermal conductivity. It is concluded that the presence of vacancies alone in the defect-chalcopyrite structure does not result in effective phonon scattering. -(SURIWONG, T.; KUROSAKI*, K.; THONGTEM, S.; HARNWUNGGMOUNG, A.; PLIRDPRING, T.; SUGAHARA, T.; OHISHI, Y.; MUTA, H.; YAMANAKA, S.; J. Alloys Compd. 509 (2011) 27, 7484-7487, http://dx.

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Synthesis and thermal conductivities of ZnIn2Te4 and CdIn2Te4 with defect-chalcopyrite structure

Cited by 13 publications

References 19 publications

First-Principles Study of ZnIn2Te4 and HgIn2Te4 Defect-Chalcopyrite Semiconductors Under Different Pressures: Electronic, Elastic, And Optical Properties

First-Principles Study of ZnIn2Te4 and HgIn2Te4 Defect-Chalcopyrite Semiconductors Under Different Pressures: Electronic, Elastic, And Optical Properties

Discovery of High-Performance Thermoelectric Chalcogenides through Reliable High-Throughput Material Screening

ChemInform Abstract: Synthesis and Thermal Conductivities of ZnIn₂Te₄ and CdIn₂Te₄ with Defect‐Chalcopyrite Structure.

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Synthesis and thermal conductivities of ZnIn2Te4 and CdIn2Te4 with defect-chalcopyrite structure

Cited by 13 publications

References 19 publications

First-Principles Study of ZnIn2Te4 and HgIn2Te4 Defect-Chalcopyrite Semiconductors Under Different Pressures: Electronic, Elastic, And Optical Properties

First-Principles Study of ZnIn2Te4 and HgIn2Te4 Defect-Chalcopyrite Semiconductors Under Different Pressures: Electronic, Elastic, And Optical Properties

Discovery of High-Performance Thermoelectric Chalcogenides through Reliable High-Throughput Material Screening

ChemInform Abstract: Synthesis and Thermal Conductivities of ZnIn2Te4 and CdIn2Te4 with Defect‐Chalcopyrite Structure.

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ChemInform Abstract: Synthesis and Thermal Conductivities of ZnIn₂Te₄ and CdIn₂Te₄ with Defect‐Chalcopyrite Structure.