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Tunable n-type and p-type doping of two-dimensional layered PdSe$_2$ via organic molecular adsorption

Abstract

Palladium diselenide (PdSe$_2$) is a two-dimensional (2D) transition metal dichalcogenides (TMDs) semiconductor with desirable properties for nanoelectronics. Here, we demonstrate that 2D layered PdSe$_2$ adsorbed with two kinds of organic molecules, an electrophilic molecule tetracyano-p-quinodimethane (TCNQ) as electron acceptor and a nucleophilic molecule tetrathiafulvalene (TTF) as electron donor, can realize tunable p-type and n-type doping of 2D PdSe$_2$ by using first-principles density functional theory (DFT) calculations. We find that the TCNQ attracts electrons from PdSe$_2$ and introduces shallow acceptor states close to the valence band edge, resulting in p-type doping of PdSe$_2$, while the TTF donates electrons into PdSe$_2$ and introduces shallow donor states close to the conduction band edge, resulting in n-type doping of PdSe$_2$. Furthermore, such p-type and n-type doping of PdSe$_2$ can be efficiently controlled with the external electric field, interlayer distance and substrate thickness. Such effective bipolar doping of PdSe$_2$ via molecular adsorption would broaden its applications in nanoelectronics.

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Supplementary files

Article information


Submitted
18 Mar 2020
Accepted
08 May 2020
First published
19 May 2020

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
Article type
Paper

Tunable n-type and p-type doping of two-dimensional layered PdSe$_2$ via organic molecular adsorption

Y. Gao, X. Liu, W. Hu and J. Yang, Phys. Chem. Chem. Phys., 2020, Accepted Manuscript , DOI: 10.1039/D0CP01484B

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