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

Minglei Sun, Wencheng Tang, Song Li, Jyh Pin Chou, Alice Hu, Udo Schwingenschlögl

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25 Scopus citations


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.
Original languageEnglish (US)
Pages (from-to)055501
JournalJournal of physics. Condensed matter : an Institute of Physics journal
Issue number5
StatePublished - Oct 31 2019

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: 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).


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