First principles study of effect of 3d transition metal-doped zinc oxide on gas sensitivity

Zhiyong Qiu, Ri Ichi Murakami

    Research output: Contribution to journalArticlepeer-review


    Two series models were developed in order to investigate the gas sensitivity of 3d transition metal-doped zinc oxide (ZnO) materials. Software based on a discrete variation method (DVM) within the framework of density functional theory was used to calculate the electronic structures of the models. It was possible to determine gas sensitivity using the calculated results, from which a relationship between electronic properties and gas sensitivity was formed. The results showed that doping the transition metals greatly affected the gas sensitivity of ZnO-based materials. The main effect was attributed to the change in carrier concentration. On the contrary, the doping of transition metals had a negligible effect on the mobility of ZnO-based materials. Titanium or iron doped-ZnO is thus expected to have the best gas sensitivity of all of the 3d transition metal-doped ZnO materials.

    Original languageEnglish
    Pages (from-to)1685-1692
    Number of pages8
    JournalModern Physics Letters B
    Issue number24
    Publication statusPublished - 2007 Oct 20


    • First principles
    • Semiconductor
    • Surface structure
    • Thin films
    • ZnO

    ASJC Scopus subject areas

    • Statistical and Nonlinear Physics
    • Condensed Matter Physics


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