Koster Rik S, Fang Changming, van Blaaderen Alfons, Dijkstra Marjolein, van Huis Marijn A
Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 5, 3584 CC Utrecht, The Netherlands.
Phys Chem Chem Phys. 2016 Aug 10;18(32):22021-4. doi: 10.1039/c6cp04935d.
Cadmium selenide (CdSe) nanoplatelets of a few atomic layers thick exhibit extremely sharp photoluminescence peaks and are synthesized in the zinc blende crystal structure, whereas the most stable bulk polymorph of CdSe is the wurtzite structure. These platelets can be synthesized very monodispersely in thickness, and are covered with acetate ligands. Here, we show by means of density functional theory (DFT) calculations that these ligands play a pivoting role in the stabilization of 2D nanosheets as a whole, including the deviating crystal structure. The relative stability as a function of slab thickness, strong effects on electronic properties, and implications for synthesis are discussed.
几层原子厚的硒化镉（CdSe）纳米片呈现出极其尖锐的光致发光峰，并且是以闪锌矿晶体结构合成的，而CdSe最稳定的体相多晶型是纤锌矿结构。这些纳米片在厚度上可以非常单分散地合成，并且覆盖有乙酸根配体。在这里，我们通过密度泛函理论（DFT）计算表明，这些配体在二维纳米片整体的稳定中起着关键作用，包括偏离的晶体结构。讨论了作为平板厚度函数的相对稳定性、对电子性质的强烈影响以及对合成的影响。
