From Individual Grain Boundaries to Irregular Grain Networks: Drift-Diffusion Simulation of Polycrystalline Silicon Solar Cells.

Grain boundaries (GBs) are important recombination-active defects in polycrystalline and multicrystalline silicon solar cells, but the effects of their electrical activity, geometry, and spatial arrangement are often difficult to separate. In this work, two-dimensional (2D) drift-diffusion simulations are used to investigate how GB trap density, carrier capture cross-section, orientation, length, number, and network geometry affect silicon solar-cell performance. A controlled comparison between rotating GBs whose length changes with angle and fixed-length GBs shows that the strong apparent orientation dependence is dominated by the accompanying variation in active GB length. When the GB length is fixed at 100 μm, the variations in short-circuit current density (Jsc), open-circuit voltage (Voc), efficiency, and fill factor are comparatively small. As a second contribution, irregular polycrystalline microstructures are generated by Voronoi tessellation, producing distributions of grain sizes, shapes, boundary lengths, and junctions that are more representative than simplified structures based on isolated or regularly spaced boundaries. These networks are used to connect grain size, total electrically active GB length, recombination, local electric fields, carrier-flow redistribution, and device performance. As the characteristic grain size increases from 5 to 100 μm, Jsc rises from 15 to 34mAcm-2, Voc from 0.54 to above 0.61 V, and the power conversion efficiency from 6.5% to 17%. GB-induced photovoltaic loss is therefore governed not by GB number or nominal orientation alone, but by the combined effects of electrical activity, total active boundary length, and network geometry.