A Spectral Density Function Approach for Active Layer Design of Organic Photovoltaic Cells
A Spectral Density Function Approach for Active Layer Design of Organic Photovoltaic Cells
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DOI：
10.1115/1.4040912
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发表时间：
2018-07
影响因子：
3.3
通讯作者：
Umar Farooq Ghumman;Akshay Iyer;Rabindra Dulal;Joydeep Munshi;Aaron Wang;T. Chien;G. Balasubramanian;Wei Chen
中科院分区：
文献类型：
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作者：
Umar Farooq Ghumman;Akshay Iyer;Rabindra Dulal;Joydeep Munshi;Aaron Wang;T. Chien;G. Balasubramanian;Wei Chen
有机光伏电池（OPVC）在过去十年中受到了极大的关注，但由于其低功率转换效率（PCE），尚未被确立为传统太阳能电池的可行替代品。几种现象的复杂相互作用，加上缺乏理解的制造条件和纳米结构形态的影响，实现更高的PCE的主要障碍。为此，我们提出了一个计算微结构设计框架，用于设计符合体异质结（BHJ）架构的P3 HT：PCBM基OPVC的有源层。该框架围绕频谱密度函数（SDF），频率空间微结构表征和重建方法，为微结构设计表示。我们验证SDF的适用性，用于表示在OPVC中的活性层形态，使用截面扫描隧道显微镜和光谱（XSTM/S）获得的纳米结构的图像。SDF实现了低维微观结构表示，这在制定基于参数的微观结构优化方案中至关重要。一个水平切割高斯随机场（GRF，由SDF）技术被用来生成重建，作为代表性的体积元素（RVE）的结构性能模拟。一种新的结构-性能（SP）模拟方法的开发使用基于物理的性能指标，入射光子转换电子（IPCE）的比例，占的影响的微结构特征的OPVC性能。最后，一个基于SDF的计算IPCE优化研究，仅包含三个设计变量的结果在IPCE增加36.75%，强调所提出的设计框架的功效。
Organic photovoltaic cells (OPVCs), having received significant attention over the last decade, are yet to be established as viable alternatives to conventional solar cells due to their low power conversion efficiency (PCE). Complex interactions of several phenomena coupled with the lack of understanding regarding the influence of fabrication conditions and nanostructure morphology have been major barriers to realizing higher PCE. To this end, we propose a computational microstructure design framework for designing the active layer of P3HT:PCBM based OPVCs conforming to the bulk heterojunction (BHJ) architecture. The framework pivots around the spectral density function (SDF), a frequency space microstructure characterization, and reconstruction methodology, for microstructure design representation. We validate the applicability of SDF for representing the active layer morphology in OPVCs using images of the nanostructure obtained by cross-sectional scanning tunneling microscopy and spectroscopy (XSTM/S). SDF enables a low-dimensional microstructural representation that is crucial in formulating a parametric-based microstructure optimization scheme. A level-cut Gaussian random field (GRF, governed by SDF) technique is used to generate reconstructions that serve as representative volume elements (RVEs) for structure–performance simulations. A novel structure–performance (SP) simulation approach is developed using a physics-based performance metric, incident photon to converted electron (IPCE) ratio, to account for the impact of microstructural features on OPVC performance. Finally, a SDF-based computational IPCE optimization study incorporating only three design variables results in 36.75% increase in IPCE, underlining the efficacy of the proposed design framework.