Proceedings of MATSUS23 & Sustainable Technology Forum València (STECH23) (MATSUS23)
Publication date: 22nd December 2022
Homogeneous and heterogeneous multinary chalcogenide nanocrystals have great potential for diverse applications such as bioimaging or optoelectronic devices. Creating a model for atomic ordering in multinary systems is crucial to predict and understand their material properties and identify application opportunities. Here, we demonstrate the potential of tight-binding calculations parameterized from density functional theory on Ag-In-Se ternary, Ag-In-Zn-Se quaternary, and Ag-In-Se/ZnSe core/shell nanocrystals. We provide a design guide for ternary and quaternary unit cell creation according to the valence electron distribution around each anion. Tight-binding simulations of nanocrystals show optimal absorption and photoluminescence properties for well-ordered systems and demonstrate the benefit of Zn alloying for structure stabilization. With this toolbox, we construct core/shell nanocrystals and investigate the influence of composition gradients on their electronic structure. Finally, we introduce cationic antisite disorder and explain the observed post-synthetic increase of photoluminescence quantum yield in core/shell nanocrystals at room temperature with spontaneous cationic ordering.
The authors thank Mario Mücklich for technical lab assistance. TEM and EDX measurements are performed at the Scientific Center for Optical and Electron Microscopy (ScopeM) of the Swiss Federal Institute of Technology, Zurich.
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