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Modulating Blue Phosphorene by Synergetic Codoping: Indirect to Direct Gap Transition and Strong Bandgap Bowing
Author(s) -
Tian Xiaoqing,
Duan Jingyi,
Wei Yadong,
Feng Naixing,
Wang Xiangrong,
Gong Zhirui,
Du Yu,
Yakobson Boris I.
Publication year - 2019
Publication title -
advanced functional materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 6.069
H-Index - 322
eISSN - 1616-3028
pISSN - 1616-301X
DOI - 10.1002/adfm.201808721
Subject(s) - phosphorene , bowing , materials science , band gap , optoelectronics , direct and indirect band gaps , blueshift , condensed matter physics , photoluminescence , physics , philosophy , theology
The structural and electronic properties of synergistically modified blue phosphorene (BP) is investigated. The inversion and threefold rotational symmetries of BP are broken. The codoping of group IV and VI impurities can turn monolayer BP into direct bandgap semiconductors. The underlying physical mechanism is that group IV and VI impurities tailor the valence band maximum and conduction band minimum, respectively, and move them to Γ. All the bandgaps of monolayer, nanoribbons, and quantum dots of BP can be modulated in a wide range, and the strong bandgap bowing is found. In addition, the Coulomb interactions between the screened impurities are revealed. Lower formation energies indicate the fabricating practicability of synergeticly modified BP. Spin–orbit coupling (SOC) can also be tuned by the introduction of impurities.