用一种新的分层模拟工具TRIDENS描述缺陷纳米颗粒固体中的输运
Describing transport in defected nanoparticle solids using a new, hierarchical, simulation tool, TRIDENS
摘要：
近年来，纳米颗粒（NP）太阳能电池的效率增长令人印象深刻，超过16%。然而，NP太阳能电池和其他光电应用中的载流子迁移率仍然很低，因此严重限制了它们的性能。因此，需要更好地理解NP固体中的载流子输运，以进一步提高NP太阳能电池技术的整体效率。然而，模拟实验规模的样品在技术上具有挑战性，因为从原子到介观尺度的物理过程都对传输产生关键影响。为了应对这一挑战，我们在这里报告了TRIDENS的开发：缺陷纳米颗粒固体模拟器中的运输，它为我们以前开发的纳米颗粒太阳能电池HINTS代码增加了三个层次。在TRIDENS中，我们首先将平面缺陷（如孪晶面和晶界）引入到单个NP SL中，这些NP SL包括10^3个NP。然后，我们使用HINTS模拟了数万个缺陷的NP SL的输运，并构建了平面缺陷的NP SL迁移率的分布。第二，将有缺陷的NP SL组装成具有超过10^4个NP SL的电阻网络，因此代表约10^7个单独的NP。最后，TRIDENS的结果进行了分析，通过有限尺寸标度，以探讨是否渗透过渡，分离的阶段，低流动性缺陷的NP SL渗透，从高流动性的无缺陷的NP SL渗透驱动一个低流动性到高流动性的运输交叉，可以外推到宏观的长度尺度。对于理论描述，我们采用了Efros-Shklovskii双峰流度分布渗流模型。我们证明，ES双峰理论的双变量标度函数是一个有效的工具，定量表征这种低流动性到高流动性的运输交叉。
英文摘要：
The efficiency of nanoparticle (NP) solar cells has grown impressively in recent years, exceeding 16%. However, the carrier mobility in NP solar cells, and in other optoelectronic applications remains low, thus critically limiting their performance. Therefore, carrier transport in NP solids needs to be better understood to further improve the overall efficiency of NP solar cell technology. However, it is technically challenging to simulate experimental scale samples, as physical processes from atomic to mesoscopic scales all crucially impact transport. To rise to this challenge, here we report the development of TRIDENS: the Transport in Defected Nanoparticle Solids Simulator, that adds three more hierarchical layers to our previously developed HINTS code for nanoparticle solar cells. In TRIDENS, we first introduced planar defects, such as twin planes and grain boundaries into individual NP SLs that comprised the order of 10^3 NPs. Then we used HINTS to simulate the transport across tens of thousands of defected NP SLs, and constructed the distribution of the NP SL mobilities with planar defects. Second, the defected NP SLs were assembled into a resistor network with more than 10^4 NP SLs, thus representing about 10^7 individual NPs. Finally, the TRIDENS results were analyzed by finite size scaling to explore whether the percolation transition, separating the phase where the low mobility defected NP SLs percolate, from the phase where the high mobility undefected NP SLs percolate drives a low-mobility-to-high-mobility transport crossover that can be extrapolated to macroscopic length scales. For the theoretical description, we adapted the Efros-Shklovskii bimodal mobility distribution percolation model. We demonstrated that the ES bimodal theory's two-variable scaling function is an effective tool to quantitatively characterize this low-mobility-to-high-mobility transport crossover.
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