Molecular doping of blue phosphorene: a first-principles investigation.
Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2019-10-30Online Publication Date
2019-10-30Print Publication Date
2020-01-30Permanent link to this record
http://hdl.handle.net/10754/660010
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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/ab4628Sponsors
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 PublishingAdditional Links
https://iopscience.iop.org/article/10.1088/1361-648X/ab4628https://iopscience.iop.org/article/10.1088/1361-648X/ab4628/pdf
ae974a485f413a2113503eed53cd6c53
10.1088/1361-648x/ab4628
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