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Multiscale Quantum Mechanics/Electromagnetics Method for the Simulation of Photovoltaic Devices

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Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile

Part of the book series: Springer Series in Materials Science ((SSMATERIALS,volume 284))

Abstract

We describe a newly developed multiscale computational method, combining quantum mechanics with classical electrodynamics for simulations of photovoltaic devices. In this quantum mechanics/electromagnetics (QM/EM) method, the regions of the system where charge excitation and migration processes take place are treated quantum mechanically, while the surroundings are described by Maxwell’s equations coupled with a semiclassical drift-diffusion model. The QM model and the EM model are solved, respectively, in different regions of the system in a self-consistent manner. Potential distributions and current densities at the interface between QM and EM regions are employed as the boundary conditions for the quantum mechanical and electromagnetic simulations, respectively. In this chapter, we first demonstrate the method by studying the plasmonic scattering and light trapping effects in silicon nanowire array solar cells. Our results show that there exists an optimal nanowire number density in terms of optical confinement. The method is then applied to study a tandem solar cell where the subcells are treated quantum mechanically. The QM/EM simulation results demonstrate that a significant enhancement of open-circuit voltage is achieved by using the tandem architecture.

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Authors and Affiliations

  1. CAS Key Laboratory of Design and Assembly of Functional Nanostructures and Fujian Provincial Key Laboratory of Nanomaterials, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, 350002, China

    Lingyi Meng

  2. Xiamen Institute of Rare-Earth Materials, Haixi Institutes, Chinese Academy of Sciences, Xiamen, 361021, China

    Lingyi Meng

  3. Beijing Computational Science Research Center, Zhongguancun Software Park II, Haidian District, Beijing, 100193, China

    ChiYung Yam

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  1. Lingyi Meng
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Correspondence to ChiYung Yam .

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Editors and Affiliations

  1. School of Engineering and Applied Sciences, Harvard University, Cambridge, MA, USA

    Sadasivan Shankar

  2. Center for Computing Research, Sandia National Labs, Albuquerque, NM, USA

    Richard Muller

  3. Department of Chemistry, University of Washington, Seattle, WA, USA

    Thom Dunning

  4. Department of Chemistry, University of Hong Kong, Hong Kong, Hong Kong

    Guan Hua Chen

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Meng, L., Yam, C. (2021). Multiscale Quantum Mechanics/Electromagnetics Method for the Simulation of Photovoltaic Devices. In: Shankar, S., Muller, R., Dunning, T., Chen, G.H. (eds) Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile. Springer Series in Materials Science, vol 284. Springer, Cham. https://doi.org/10.1007/978-3-030-18778-1_30

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