Molecular doping of blue phosphorene: a first-principles investigation.

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Article
Authors
Sun, Minglei cc
Tang, Wencheng cc
Li, Song cc
Chou, Jyh Pin cc
Hu, Alice cc
Schwingenschlögl, Udo cc
KAUST Department
Computational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2019-10-30
Online Publication Date
2019-10-30
Print Publication Date
2020-01-30
Permanent link to this record
http://hdl.handle.net/10754/660010

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Abstract
Using first-principles calculations, we show that p-doped blue phosphorene can be obtained by molecular doping with 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4-TCNQ) and 1,3,4,5,7,8-hexafluorotetracyanonaphthoquinodimethane (F6-TNAP), whereas n-doped blue phosphorene can be realized by doping with tetrathiafulvalene (TTF) and cyclooctadecanonaene (CCO). Moreover, the doping gap can be effectively modulated in each case by applying an external perpendicular electric field. The optical absorption of blue phosphorene can be considerably enhanced in a broad spectral range through the adsorption of CCO, F4-TCNQ, and F6-TNAP molecules, suggesting potential of the doped materials in the field of renewable energy.
Citation
Sun, M., Tang, W., Li, S., Chou, J.-P., Hu, A., & Schwingenschlögl, U. (2019). Molecular doping of blue phosphorene: a first-principles investigation. Journal of Physics: Condensed Matter, 32(5), 055501. doi:10.1088/1361-648x/ab4628
Sponsors
Wencheng Tang acknowledges financial support by the National Natural Science Foundation of China (Grant No. 51675100). Jyh-Pin Chou and Alice Hu acknowledge financial support by the City University of Hong Kong (Grant No. 9610336). The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
Publisher
IOP Publishing
Journal
Journal of Physics: Condensed Matter
DOI
10.1088/1361-648x/ab4628
Additional Links
https://iopscience.iop.org/article/10.1088/1361-648X/ab4628
https://iopscience.iop.org/article/10.1088/1361-648X/ab4628/pdf
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Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)
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Except where otherwise noted, this item's license is described as Original content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.