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Stoichiometry of the Core Determines the Electronic Structure of Core–Shell III–V/II–VI Nanoparticles
Chemistry of Materials ( IF 8.6 ) Pub Date : 2020-11-02 , DOI: 10.1021/acs.chemmater.0c03939
Mariami Rusishvili 1 , Stefan Wippermann 2 , Dmitri V. Talapin 1, 3, 4 , Giulia Galli 1, 3, 5
Affiliation  

Recently, III–V quantum dots (QDs) emerged as an environmentally friendly alternative to CdSe; however, they exhibit broader emission spectra and inferior photoluminescence quantum yield. Here, we report a computational study of the optoelectronic properties of InxPz and InxGayPz QDs interfaced with zinc chalcogenide shells. Using density functional theory, we show that fine-tuning the composition of the core is critical to achieving narrow emission lines. We show that core–shell nanoparticles, where the core has the same diameter but different stoichiometries, may absorb and emit at different wavelengths, leading to broad absorption and emission spectra. The value of the fundamental gap of the core–shell particles depends on the ratio between the number of group III and P atoms in the core and is maximized for the 1:1 composition. We also show that the interplay between quantum confinement and strain determines the difference in the electronic properties of III–V QDs interfaced with ZnS or ZnSe shells.

中文翻译:

核的化学计量确定了核-壳III-V / II-VI纳米粒子的电子结构

最近,III-V量子点(QD)成为CdSe的环保替代品。然而,它们表现出更宽的发射光谱和较差的光致发光量子产率。在这里,我们报告了In x P z和In x Ga y P z的光电特性的计算研究量子点与硫属元素锌壳连接。使用密度泛函理论,我们表明,微调纤芯的组成对于实现窄发射线至关重要。我们显示了核-壳纳米粒子,其中核具有相同的直径但化学计量不同,可以吸收和发射不同的波长,从而导致宽的吸收和发射光谱。核-壳粒子的基本能隙值取决于核中第III组原子与P原子的数量之比,并且对于1:1组成是最大的。我们还表明,量子约束与应变之间的相互作用决定了与ZnS或ZnSe壳相接的III–V QD的电子性质的差异。
更新日期:2020-11-25
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