Molecular doping of blue phosphorene: a first-principles investigation.
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/660010
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AbstractUsing 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.
CitationSun, 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
SponsorsWencheng 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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