Integrated Computational Engineering, Characterization and Validation of Semiconductor Colloidal Nanocrystals with Advanced Properties

ICENAP将设计新的纳米晶体（量子点- QD），并在加工过程中调整已知纳米晶体的微观结构变化，以获得以下改进性能：(i)无论量子点浓度如何，光致发光（PL）的量子产率都超过90%；（ii）最小闪烁；（iii）无机外壳设计，以确保稳定的量子点PL至少12个月；保证QD在生物培养基中稳定至少6个月的有机外壳。新一代量子点将通过使用基于材料物理的设计原理建模和仿真来开发。该结果将用于合成量子点核心及其无机外壳的逐层涂层，利用符合HRTEM中所见结构的结构模型。这些多壳量子点的预测性质将得到实验验证。ICENAP将新型纳米材料的建模、仿真和验证相结合，将通过在创新链上积累新知识，产生战略影响并创造新的动力。

ICENAP will design new nanocrystals (quantum dots - QD) and tailor microstructural changes in known ones during processing to obtain the following improved properties: (i) photoluminescent (PL) quantum yield exceeding 90% irrespective of QD concentration; (ii) minimum blinking; (iii) inorganic shells designed to ensure stable QD PL for at least 12 months; and (iv) organic shells ensuring QD stability in biological media for at least 6 months. New generation QDs will be developed through modeling and simulation using material physics-based design principles. The results will be used for the synthesis of QD cores and their layer-by-layer coating with inorganic shells, utilizing structural models fitting their structure seen in HRTEM. The predicted properties of these multishell QDs will be experimentally validated. ICENAP combines modeling, simulation and validation of a new class of nanomaterials, which will have a strategic impact and create new dynamism by accumulation of new knowledge along the innovation chain.