High throughput screening of stability and thermoelectric properties


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PDF High throughput screening of stability and thermoelectric properties

The phase stability electronic structure and transport properties of binary 3d 4d and 5d transition metal silicides are investigated using highthroughput 

  • What is the zT of thermoelectric materials?

    Thermoelectric materials generate electricity from temperature gradients.
    The dimensionless figure of merit, ZT = S2ρ−1κ−1T, is calculated from the Seebeck coefficient (S), electrical resistivity (ρ), and thermal conductivity (κ).

  • Although HTS offers the advantages of finding hits with activity even in the range of 30 to 1 nM, it suffers the drawback of generating many false positive hits.
    So there is a high failure rate between the number of hits and the number of authentic lead compounds.

  • What are the properties of good thermoelectric materials?

    Thus good thermoelectric materials have band gaps large enough to have only a single carrier type but small enough to sufficiently high doping and high mobility (which leads to high electrical conductivity).
    In a semiconductor at high enough temperature electrons will have enough energy to excite across the band gap.

  • How do you measure thermoelectric properties?

    The zT is difficult to directly measure in experiments, but can be calculated using measured S, σ, and κ.
    S and σ can be directly measured at both low and high temperatures.
    The κ below room temperature can also be directly measured by using instruments such as the physical property measurement system (PPMS).

    • Based on the objective relationship among the molar Gibbs free energy (Gm), the chemical potential, the Fermi level, the electronegativity (X) and the TE  Autres questions
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    PDF High throughput screening of stability and thermoelectric properties

    The phase stability, electronic structure and transport properties of binary 3d, 4d and 5d transition metal silicides are investigated using highthroughput density
    PDF High-throughput study of the structural stability and thermoelectric

    16 oct 2013 · descriptors for the phase-stability and thermoelectric properties and hereby One can therefore imagine a pre-screening step in the high-throughput search, so that the fairly expensive density functional theory (DFT) structure
    PDF Template for Electronic Submission to ACS Journals - CORE

    Keywords: High-throughput, thermoelectric materials, laser processing, After the screening, the thermoelectric properties can be mapped with the possibility of is located between the cubic and hexagonal stable phases 17 The three p-type
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