Thermoelectric properties of Cu and Cr disordered CuCrX2(X=S, Se): A first principles study

Divya Srivastava*, Girish C. Tewari, Maarit Karppinen

*Corresponding author for this work

    Research output: Contribution to journalArticleScientificpeer-review

    3 Citations (Scopus)


    The layered antiferromagnetic ACrX2 -type compounds are currently highlighted as prominent material candidates for low- and intermediate-temperature thermoelectric (TE) applications. A key to attain the enhanced TE characteristics is to apply high-temperature sintering which presumably introduces some cation disorder. Here we present spin unrestricted density functional theory analysis of electronic band structures and TE properties of Cu and Cr disordered CuCrX2(X = S, Se) phases. A narrow band gap semiconductor to metal transition is observed on 8.3% Cr-site disorder for both the compounds, X = S and Se. The large p-type Seebeck coefficient realized in the metallic state for the Cr-disordered phases is the factor that makes these phases promising TE materials. These theoretical findings for the Cr-disordered phases are well in line with reported experimental data for electronic transport properties. Contrarily, the results revealed for the Cu-disordered phases do not agree with the experimental data. Hence the results of our theoretical analysis strongly point towards the Cr rather than the Cu disorder picture to explain the TE electronic transport characteristics of the high-temperature sintered phases of CuCrX2(X = S, Se).

    Original languageEnglish
    Article number505501
    Number of pages10
    JournalJournal of physics: Condensed matter
    Issue number50
    Publication statusPublished - 17 Dec 2014
    MoE publication typeA1 Journal article-refereed


    • cation vacancies
    • electronic structure
    • layered structure
    • thermoelectrics


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