Understanding Disorder in 2D Materials: The Case of Carbon Doping of Silicene

Ricardo Pablo-Pedro; Miguel Angel Magaña-Fuentes; Marcelo Videa; Jing Kong; Mingda Li; Jose L. Mendoza-Cortes; Troy Van Voorhis

doi:10.1021/acs.nanolett.0c01775

Understanding Disorder in 2D Materials: The Case of Carbon Doping of Silicene

Ricardo Pablo-Pedro, Miguel Angel Magaña-Fuentes, Marcelo Videa, Jing Kong, Mingda Li, Jose L. Mendoza-Cortes, Troy Van Voorhis

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Abstract

We investigate the effect of lattice disorder and local correlation effects in finite and periodic silicene structures caused by carbon doping using first-principles calculations. For both finite and periodic silicene structures, the electronic properties of carbon-doped monolayers are dramatically changed by controlling the doping sites in the structures, which is related to the amount of disorder introduced in the lattice and electron-electron correlation effects. By changing the position of the carbon dopants, we found that a Mott-Anderson transition is achieved. Moreover, the band gap is determined by the level of lattice disorder and electronic correlation effects. Finally, these structures are ferromagnetic even under disorder which has potential applications in Si-based nanoelectronics, such as field-effect transistors (FETs).

Original language	English (US)
Pages (from-to)	6336-6343
Number of pages	8
Journal	Nano Letters
Volume	20
Issue number	9
DOIs	https://doi.org/10.1021/acs.nanolett.0c01775
State	Published - Jul 29 2020
Externally published	Yes

Bibliographical note

KAUST Repository Item: Exported on 2021-03-11
Acknowledged KAUST grant number(s): OSR-2015-CRG4-2634
Acknowledgements: R.P.-P., J.K., and T.V.V. acknowledge the King Abdullah University of Science and Technology for support under contract OSR-2015-CRG4-2634. R.P.-P. is thankful for the support from FEMSA and ITESM. J.L.M.-C. acknowledges start-up funds from Florida State University (FSU) and the Energy and Materials Initiative and facilities at the High Performance Material Institute (HPMI). Some of the computing for this project was performed on the HPC cluster at the Research Computing Center at the Florida State University (FSU). A portion of this work was performed at the National High Magnetic Field Laboratory, which is supported by National Science Foundation Cooperative Agreement no.DMR-1644779 and the State of Florida.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

ASJC Scopus subject areas

Bioengineering
General Materials Science
General Chemistry
Mechanical Engineering
Condensed Matter Physics

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10.1021/acs.nanolett.0c01775

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title = "Understanding Disorder in 2D Materials: The Case of Carbon Doping of Silicene",

abstract = "We investigate the effect of lattice disorder and local correlation effects in finite and periodic silicene structures caused by carbon doping using first-principles calculations. For both finite and periodic silicene structures, the electronic properties of carbon-doped monolayers are dramatically changed by controlling the doping sites in the structures, which is related to the amount of disorder introduced in the lattice and electron-electron correlation effects. By changing the position of the carbon dopants, we found that a Mott-Anderson transition is achieved. Moreover, the band gap is determined by the level of lattice disorder and electronic correlation effects. Finally, these structures are ferromagnetic even under disorder which has potential applications in Si-based nanoelectronics, such as field-effect transistors (FETs).",

author = "Ricardo Pablo-Pedro and Maga{\~n}a-Fuentes, {Miguel Angel} and Marcelo Videa and Jing Kong and Mingda Li and Mendoza-Cortes, {Jose L.} and {Van Voorhis}, Troy",

note = "KAUST Repository Item: Exported on 2021-03-11 Acknowledged KAUST grant number(s): OSR-2015-CRG4-2634 Acknowledgements: R.P.-P., J.K., and T.V.V. acknowledge the King Abdullah University of Science and Technology for support under contract OSR-2015-CRG4-2634. R.P.-P. is thankful for the support from FEMSA and ITESM. J.L.M.-C. acknowledges start-up funds from Florida State University (FSU) and the Energy and Materials Initiative and facilities at the High Performance Material Institute (HPMI). Some of the computing for this project was performed on the HPC cluster at the Research Computing Center at the Florida State University (FSU). A portion of this work was performed at the National High Magnetic Field Laboratory, which is supported by National Science Foundation Cooperative Agreement no.DMR-1644779 and the State of Florida. This publication acknowledges KAUST support, but has no KAUST affiliated authors.",

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AU - Li, Mingda

AU - Mendoza-Cortes, Jose L.

AU - Van Voorhis, Troy

N1 - KAUST Repository Item: Exported on 2021-03-11 Acknowledged KAUST grant number(s): OSR-2015-CRG4-2634 Acknowledgements: R.P.-P., J.K., and T.V.V. acknowledge the King Abdullah University of Science and Technology for support under contract OSR-2015-CRG4-2634. R.P.-P. is thankful for the support from FEMSA and ITESM. J.L.M.-C. acknowledges start-up funds from Florida State University (FSU) and the Energy and Materials Initiative and facilities at the High Performance Material Institute (HPMI). Some of the computing for this project was performed on the HPC cluster at the Research Computing Center at the Florida State University (FSU). A portion of this work was performed at the National High Magnetic Field Laboratory, which is supported by National Science Foundation Cooperative Agreement no.DMR-1644779 and the State of Florida. This publication acknowledges KAUST support, but has no KAUST affiliated authors.

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N2 - We investigate the effect of lattice disorder and local correlation effects in finite and periodic silicene structures caused by carbon doping using first-principles calculations. For both finite and periodic silicene structures, the electronic properties of carbon-doped monolayers are dramatically changed by controlling the doping sites in the structures, which is related to the amount of disorder introduced in the lattice and electron-electron correlation effects. By changing the position of the carbon dopants, we found that a Mott-Anderson transition is achieved. Moreover, the band gap is determined by the level of lattice disorder and electronic correlation effects. Finally, these structures are ferromagnetic even under disorder which has potential applications in Si-based nanoelectronics, such as field-effect transistors (FETs).

AB - We investigate the effect of lattice disorder and local correlation effects in finite and periodic silicene structures caused by carbon doping using first-principles calculations. For both finite and periodic silicene structures, the electronic properties of carbon-doped monolayers are dramatically changed by controlling the doping sites in the structures, which is related to the amount of disorder introduced in the lattice and electron-electron correlation effects. By changing the position of the carbon dopants, we found that a Mott-Anderson transition is achieved. Moreover, the band gap is determined by the level of lattice disorder and electronic correlation effects. Finally, these structures are ferromagnetic even under disorder which has potential applications in Si-based nanoelectronics, such as field-effect transistors (FETs).

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Understanding Disorder in 2D Materials: The Case of Carbon Doping of Silicene

Abstract

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