Abstract
We propose to use edge-modified phosphorene nanoflakes (PNFs) as donor and acceptor materials for heterojunction solar cells. By using density functional theory based calculations, we show that heterojunctions consisting of hydrogen- and fluorine-passivated PNFs have a number of desired optoelectronic properties that are suitable for use in a solar cell. We explain why these properties hold for these types of heterojunctions. Our calculations also predict that the maximum energy conversion efficiency of these type of heterojunctions, which can be easily fabricated, can be as high as 20%, making them extremely competitive with other types of two-dimensional heterojunctions.
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