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Issue 61, 2018
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Tunable transport and optoelectronic properties of monolayer black phosphorus by grafting PdCl2 quantum dots

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Abstract

The electronic, transport, and optoelectronic properties of monolayer black phosphorus (MLBP) are much influenced by grafting PdCl2 groups, demonstrated here by using density functional theory (DFT) and non-equilibrium Green's function (NEGF) as well as the Keldysh Nonequilibrium Green's Functions (KNEGF) methods. We find that the PdCl2 groups prefer to locate over the furrow site of MLBP and form a planar quadridentate structure of Image ID:c8ra07053a-u1.gif. The PdCl2 groups serve as quantum dots by introducing discrete flat levels between the MLBP valence band and the Fermi level (Ef). The conductivity is much lowered after attaching PdCl2 quantum dots, due to the fact that the scattering effect of PdCl2 plays a major role in the process of electron transporting. A threshold voltage is found for the functionalized system with a large density of PdCl2 quantum dots, a valuable clue for exploring current switches. However, no evident threshold voltage is found for the pure MLBP. Electrons permeate easier through the armchair direction compared with the zigzag either in the pure MLBP or in the functionalized composites. More importantly, grafting PdCl2 quantum dots is very beneficial for enhancing photoresponse. The values of photoresponse for the modified species are about 20 times higher than the free MLBP. A significant photoresponse anisotropy is observed for both MLBP and nPdCl2-BP (n = 1, 2, and 4), contrary to the conductivity, the zigzag direction shows much stronger photoresponse than the armchair. All of the aforementioned unique properties make these new two-dimensional (2D) MLBP based materials especially attractive for both electronic and optoelectronic devices.

Graphical abstract: Tunable transport and optoelectronic properties of monolayer black phosphorus by grafting PdCl2 quantum dots

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Supplementary files

Article information


Submitted
23 Aug 2018
Accepted
03 Oct 2018
First published
15 Oct 2018

This article is Open Access

RSC Adv., 2018,8, 35226-35236
Article type
Paper

Tunable transport and optoelectronic properties of monolayer black phosphorus by grafting PdCl2 quantum dots

C. Sun, Y. Wang, Y. Jiang, Z. Yang, G. Zhang and Y. Hu, RSC Adv., 2018, 8, 35226
DOI: 10.1039/C8RA07053A

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    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
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    [Original citation] - Published by The Royal Society of Chemistry.

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