TY - JOUR
T1 - Molecular doping of blue phosphorene: a first-principles investigation.
AU - Sun, Minglei
AU - Tang, Wencheng
AU - Li, Song
AU - Chou, Jyh Pin
AU - Hu, Alice
AU - Schwingenschlögl, Udo
N1 - 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).
PY - 2019/10/31
Y1 - 2019/10/31
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/660010
UR - https://iopscience.iop.org/article/10.1088/1361-648X/ab4628
UR - http://www.scopus.com/inward/record.url?scp=85075813376&partnerID=8YFLogxK
U2 - 10.1088/1361-648x/ab4628
DO - 10.1088/1361-648x/ab4628
M3 - Article
C2 - 31665125
SN - 0953-8984
VL - 32
SP - 055501
JO - Journal of physics. Condensed matter : an Institute of Physics journal
JF - Journal of physics. Condensed matter : an Institute of Physics journal
IS - 5
ER -
