TY - JOUR
T1 - Influence of edge passivation on the transport properties of the zigzag phosphorene nanoribbons
AU - Shi, H. L.
AU - Song, M. R.
AU - Jiang, Z. T.
AU - Ren, Y. H.
AU - Han, Q. Z.
N1 - Publisher Copyright:
© 2020 Elsevier B.V.
PY - 2020/9/7
Y1 - 2020/9/7
N2 - By using first-principles calculation based on density functional theory and non-equilibrium Green's function method, we investigate the transport properties of zigzag phosphorene nanoribbons (ZPNRs). The edges of the ZPNRs can be passivated in three ways named W1, W2, W3. These calculated results show that the electronic transport properties of the ZPNRs can be seriously influenced by the edge passivation ways, and the transport is determined by both the two edges and the interaction between them. Moreover, we find the width of the ZPNR can switch on or switch off the transport channel of the W3-type ZPNR. Furthermore, we present the transmission spectra, the band structures of both left and right electrodes, the molecular energy levels, and transmission eigenstates of the H-S-passivated W3-type ZPNRs to uncover the transport mechanism. This study provides a theoretical support for designing the related nanodevices by changing the passivation ways, which is an effective route for tuning the electronic structures and the transport properties of the phosphorene nanoribbons.
AB - By using first-principles calculation based on density functional theory and non-equilibrium Green's function method, we investigate the transport properties of zigzag phosphorene nanoribbons (ZPNRs). The edges of the ZPNRs can be passivated in three ways named W1, W2, W3. These calculated results show that the electronic transport properties of the ZPNRs can be seriously influenced by the edge passivation ways, and the transport is determined by both the two edges and the interaction between them. Moreover, we find the width of the ZPNR can switch on or switch off the transport channel of the W3-type ZPNR. Furthermore, we present the transmission spectra, the band structures of both left and right electrodes, the molecular energy levels, and transmission eigenstates of the H-S-passivated W3-type ZPNRs to uncover the transport mechanism. This study provides a theoretical support for designing the related nanodevices by changing the passivation ways, which is an effective route for tuning the electronic structures and the transport properties of the phosphorene nanoribbons.
KW - Current-voltage characteristics
KW - Edge passivation
KW - Phosphorene
UR - http://www.scopus.com/inward/record.url?scp=85083516402&partnerID=8YFLogxK
U2 - 10.1016/j.physleta.2020.126486
DO - 10.1016/j.physleta.2020.126486
M3 - Article
AN - SCOPUS:85083516402
SN - 0375-9601
VL - 384
JO - Physics Letters, Section A: General, Atomic and Solid State Physics
JF - Physics Letters, Section A: General, Atomic and Solid State Physics
IS - 25
M1 - 126486
ER -