Hydrothermal synthesis of ZnSe: Cu quantum dots and their luminescent mechanism study by first-principles

Qingshuang Liang, Yijia Bai, Lin Han, Xiaolong Deng, Xiaojie Wu, Zhongchang Wang, Xiaojuan Liu, Jian Meng

    Research output: Contribution to journalArticlepeer-review

    21 Citations (Scopus)


    An one-pot synthesis of aqueous ZnSe:Cu nanocrystals (NCs) is realized in aqueous solution by a facile yet efficient hydrothermal technique. The dopant emission spectrum of the NCs is tunable, spanning a wide range from 438 to 543 nm. Room-temperature quantum yield for the NCs prepared at the optimal conditions reaches as high as 20% without any post-treatment. The ZnSe:Cu NCs prepared in a neutral aqueous solution (pH=8) are remarkably stable and exhibit comparatively high photoluminescent quantum yield (PL QY) as high as 17%. First-principles pseudopotential calculations using plane-wave basis functions have been performed. The formation energies of copper ions occupied in the interstitial octahedron and substitutional tetrahedral Zn2+ sites have been calculated. The occupation of copper ions in the interstitial octahedral site is found to be more thermodynamics-facilitated by -0.98 eV. The density of state analysis indicates that the Cu-related emission is primary dominated by the substitutional tetrahedral Cu ions, and the large dopant related emission width of ZnSe:Cu NCs originated from the corresponding Cu 3d impurity band.

    Original languageEnglish
    Pages (from-to)185-192
    Number of pages8
    JournalJournal of Luminescence
    Publication statusPublished - 2013


    • Aqueous synthesis
    • Cu:ZnSe NCs
    • Luminescence

    ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics
    • Condensed Matter Physics
    • Chemistry(all)
    • Biochemistry
    • Biophysics


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