TY - JOUR
T1 - Closed-edged bilayer phosphorene nanoribbons producing from collapsing armchair phosphorene nanotubes
AU - LIAO, Xiangbiao
AU - XIAO, Hang
AU - LU, Xiaobo
AU - CHEN, Youlong
AU - SHI, Xiaoyang
AU - CHEN, Xi
PY - 2018/1/23
Y1 - 2018/1/23
N2 - A new phosphorous allotrope, closed-edged bilayer phosphorene nanoribbon, is proposed via radially deforming armchair phosphorene nanotubes. Using molecular dynamics simulations, the transformation pathway from round PNTs falls into two types of collapsed structures: arc-like and sigmoidal bilayer nanoribbons, dependent on the number of phosphorene unit cells. The fabricated nanoribbions are energetically more stable than their parent nanotubes. It is also found via ab initio calculations that the band structure along tube axis substantially changes with the structural transformation. The direct-to-indirect transition of band gap is highlighted when collapsing into the arc-like nanoribbons but not the sigmoidal ones. Furthermore, the band gaps of these two types of nanoribbons show significant size-dependence of the nanoribbon width, indicative of wider tunability of their electrical properties. © 2018 IOP Publishing Ltd.
AB - A new phosphorous allotrope, closed-edged bilayer phosphorene nanoribbon, is proposed via radially deforming armchair phosphorene nanotubes. Using molecular dynamics simulations, the transformation pathway from round PNTs falls into two types of collapsed structures: arc-like and sigmoidal bilayer nanoribbons, dependent on the number of phosphorene unit cells. The fabricated nanoribbions are energetically more stable than their parent nanotubes. It is also found via ab initio calculations that the band structure along tube axis substantially changes with the structural transformation. The direct-to-indirect transition of band gap is highlighted when collapsing into the arc-like nanoribbons but not the sigmoidal ones. Furthermore, the band gaps of these two types of nanoribbons show significant size-dependence of the nanoribbon width, indicative of wider tunability of their electrical properties. © 2018 IOP Publishing Ltd.
KW - band gap
KW - closed-edged bilayer nanoribbon
KW - phosphorene nanotube
UR - http://www.scopus.com/inward/record.url?scp=85041040087&partnerID=8YFLogxK
U2 - 10.1088/1361-6528/aaa52d
DO - 10.1088/1361-6528/aaa52d
M3 - Journal Article (refereed)
SN - 0957-4484
VL - 29
JO - Nanotechnology
JF - Nanotechnology
IS - 8
M1 - 85707
ER -