title: Edge-Modified Phosphorene Nanoflake Heterojunctions as Highly Efficient Solar Cells.
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.
authors: Computational Research Division, Lawrence Berkeley National Laboratory , 1 Cyclotron Road, Berkeley, California 94720, United States.
authors: Wei
authors: W
authors: Hu
authors: Computational Research Division, Lawrence Berkeley National Laboratory , 1 Cyclotron Road, Berkeley, California 94720, United States.|Department of Mathematics, University of California , 1083 Evans Hall, Berkeley, California 94720, United States.
authors: Lin
authors: L
authors: Lin
authors: Computational Research Division, Lawrence Berkeley National Laboratory , 1 Cyclotron Road, Berkeley, California 94720, United States.
authors: Chao
authors: C
authors: Yang
authors: Department of Chemistry and Department of Mechanical and Materials Engineering, University of Nebraska-Lincoln , 536 Hamilton Hall, Lincoln, Nebraska 68588, United States.
authors: Jun
authors: J
authors: Dai
authors: Hefei National Laboratory for Physical Sciences at Microscale, Department of Chemical Physics, and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China , 96 JinZhai Road, Hefei, Anhui 230026, China.
authors: Jinlong
authors: J
authors: Yang
keywords: Phosphorene nanoflakes; density functional theory; edge-modified; heterojunction solar cells