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Transport and photogalvanic properties of covalent functionalized monolayer black phosphorus

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Abstract

Covalent functionalization is an efficient approach to modulate the nanoelectronic properties, advance the charge separation efficiency, and thus optimize the optoelectronic applications of nanomaterials. Here, the electronic structures, transport properties, and linear photogalvanic effects of two dimensional (2D) monolayer black phosphorus (MLBP) functionalized by PtCl2 groups, (PtCl2)n-MLBP (n = 1, 2, and 4) have been theoretically investigated using density functional theory (DFT), nonequilibrium Green's function (NEGF), and the Keldysh nonequilibrium Green's functions (KNEGF) methods. In the functionalized systems, the valence band maximum comes from the PtCl2 groups while the conduction band minimum originates from the MLBP. Such spatial charge separation hinders electron–hole recombination, suggesting MLBP-based 2D materials as promising candidates for solar cells. The MLBP-based device exhibits opposite responses for the transport properties and linear photogalvanic effects. The transport properties of MLBP along both the armchair and zigzag directions decrease after being grafted with PtCl2 groups. Moreover, the larger the grafting density n, the lower the conductivity. In comparison, the linear photogalvanic effects augment after functionalization, and this phenomenon is more significant with large n. Further, the photoresponse in the zigzag direction is larger by an order of magnitude than that in the armchair direction.

Graphical abstract: Transport and photogalvanic properties of covalent functionalized monolayer black phosphorus

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Publication details

The article was received on 15 Sep 2018, accepted on 21 Nov 2018 and first published on 21 Nov 2018


Article type: Paper
DOI: 10.1039/C8NJ04701D
Citation: New J. Chem., 2019, Advance Article
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    Transport and photogalvanic properties of covalent functionalized monolayer black phosphorus

    C. Sun, Y. Wang, Y. Jiang, Z. Yang, G. Zhang and Y. Hu, New J. Chem., 2019, Advance Article , DOI: 10.1039/C8NJ04701D

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