Solvent-Based Atomistic Theory for Doping Colloidal-Synthesized Quantum Dots via Cation Exchange,The Journal of Physical Chemistry C

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Solvent-Based Atomistic Theory for Doping Colloidal-Synthesized Quantum Dots via Cation Exchange
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-11-18 00:00:00 , DOI: 10.1021/acs.jpcc.6b11150
Zhaoyang Zheng ₁ , Yi-Yang Sun ₂ , Weiyu Xie ₂ , Jijun Zhao ₁ , Shengbai Zhang ₂

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Electronic applications require the ability to dope a material with a controllable amount of impurities. However, current understanding of the doping mechanism in colloidal–synthesized quantum dots (QDs) is still limited. This is in contrast with bulk semiconductors for which first-principles-based theories have been well established. Using prototype CdSe as an example, here we propose an atomistic theory for the doping of colloidal-synthesized QDs. The key in our theory is the evaluation of atomic chemical potential inside the solution, whose range can deviate considerably from the bulk value due to the presence of solvent. This theory, coupled to first-principles calculations and ab initio molecular dynamics, is able to explain the difference of doping limit in Mn (or Co)-doped CdSe QDs and their bulk counterparts. It also explains the doping behavior of a number of other 3d transition-metal impurities in CdSe QDs in contrast with the solid case.

中文翻译：

通过阳离子交换掺杂胶体合成量子点的基于溶剂的原子理论

电子应用要求能够用可控量的杂质掺杂材料。但是，目前对胶体合成量子点（QDs）中掺杂机理的了解仍然有限。这与块状半导体形成了鲜明对比，块状半导体已经很好地建立了基于第一原理的理论。以原型CdSe为例，在此我们提出了一种原子学理论，用于胶体合成量子点的掺杂。我们理论中的关键是评估溶液内部的原子化学势，由于存在溶剂，其范围可能会与体积值有很大的出入。该理论与第一性原理计算和从头算分子动力学相结合，能够解释Mn（或Co）掺杂的CdSe QD及其体相中的掺杂极限差异。

更新日期：2016-11-18

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