TY - JOUR
T1 - Quantum confinement and edge effects on electronic properties of zigzag green phosphorene nanoribbons
AU - Ma, Chi
AU - Ma, Tianxing
AU - Peng, Xihong
N1 - Funding Information:
This work was supported by NSFC (Nos. 11774033 and 11974049) and Beijing Natural Science Foundation (No.1192011). TM thanks CAEP for partial financial support. Computational resources at Arizona State University Agave Cluster and Beijing Computational Science Research Center are acknowledged. Dr Guang Yang is acknowledged for helpful discussions and review of the manuscript.
Publisher Copyright:
© 2020 IOP Publishing Ltd.
PY - 2020/4/24
Y1 - 2020/4/24
N2 - First-principles density-functional theory calculations were performed to investigate quantum confinement and edge effects on electronic properties of zigzag green phosphorene nanoribbons (ZGPNRs) with edge chemical species including H, OH, F, Cl, O, and S for the ribbons width in the range of 0.5-3.7 nm. The ZGPNRs were obtained from relaxed two-dimensional green phosphorene monolayer with different cutting strategies and the most energetically favorable ribbon configuration was selected for further exploration of size and edge effects. It was found that the electronic properties of the ZGPNRs are strongly associated with the ribbon width and edge chemical species. They show either semiconducting or metallic features depending on the edge functionalization species. The ZGPNRs show semiconducting behavior with the edge species of H, OH, F, or Cl (Group I), while they exhibit metallic characteristics with pristine or O, S edges (Group II). The conduction band minimum and valence band maximum of the ZGPNRs with the Group I edge are primarily located at the inner P atoms and the edge P and functionalization atoms have little contribution. However, for the Group II edge, the electronic bands crossing the Fermi level are dominantly contributed by the edge atoms. It was also found that the band gap and work function of the ZGPNRs are sensitively tunable by varying ribbon width and edge functionalization species.
AB - First-principles density-functional theory calculations were performed to investigate quantum confinement and edge effects on electronic properties of zigzag green phosphorene nanoribbons (ZGPNRs) with edge chemical species including H, OH, F, Cl, O, and S for the ribbons width in the range of 0.5-3.7 nm. The ZGPNRs were obtained from relaxed two-dimensional green phosphorene monolayer with different cutting strategies and the most energetically favorable ribbon configuration was selected for further exploration of size and edge effects. It was found that the electronic properties of the ZGPNRs are strongly associated with the ribbon width and edge chemical species. They show either semiconducting or metallic features depending on the edge functionalization species. The ZGPNRs show semiconducting behavior with the edge species of H, OH, F, or Cl (Group I), while they exhibit metallic characteristics with pristine or O, S edges (Group II). The conduction band minimum and valence band maximum of the ZGPNRs with the Group I edge are primarily located at the inner P atoms and the edge P and functionalization atoms have little contribution. However, for the Group II edge, the electronic bands crossing the Fermi level are dominantly contributed by the edge atoms. It was also found that the band gap and work function of the ZGPNRs are sensitively tunable by varying ribbon width and edge functionalization species.
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U2 - 10.1088/1361-648X/ab68f6
DO - 10.1088/1361-648X/ab68f6
M3 - Article
C2 - 31914431
AN - SCOPUS:85082107060
SN - 0953-8984
VL - 32
JO - Journal of Physics Condensed Matter
JF - Journal of Physics Condensed Matter
IS - 17
M1 - 175301
ER -