TY - JOUR
T1 - Effects of line defects on the electronic properties of ZnO nanoribbons and sheets
AU - Lu, Ning
AU - Guo, Hongyan
AU - Hu, Wei
AU - Wu, Xiaojun
AU - Zeng, Xiao Cheng
N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].
PY - 2017
Y1 - 2017
N2 - We perform a comprehensive study of the effects of different types of line defects on the electronic and magnetic properties of ZnO nanoribbons and monolayer sheets by using first-principles computations. Our computations show that for zigzag ZnO nanoribbons, their metallic characteristics are unchanged by the line defects, although certain nanoribbons can exhibit much higher magnetic moments contributed by atoms within the line defects. For the armchair nanoribbons containing the 4-8 line defects, their semiconducting characteristics are the same as those of the defect-free nanoribbons. Besides the line defects, two large-angle grain boundaries are also considered for zigzag and armchair nanoribbons. In both cases, the ZnO nanoribbons show metallic characteristics. Finally, the effects of line defects on 2D ZnO monolayer sheets are also studied. It is found that the line defects in ZnO sheets can markedly enhance visible-light absorption.
AB - We perform a comprehensive study of the effects of different types of line defects on the electronic and magnetic properties of ZnO nanoribbons and monolayer sheets by using first-principles computations. Our computations show that for zigzag ZnO nanoribbons, their metallic characteristics are unchanged by the line defects, although certain nanoribbons can exhibit much higher magnetic moments contributed by atoms within the line defects. For the armchair nanoribbons containing the 4-8 line defects, their semiconducting characteristics are the same as those of the defect-free nanoribbons. Besides the line defects, two large-angle grain boundaries are also considered for zigzag and armchair nanoribbons. In both cases, the ZnO nanoribbons show metallic characteristics. Finally, the effects of line defects on 2D ZnO monolayer sheets are also studied. It is found that the line defects in ZnO sheets can markedly enhance visible-light absorption.
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U2 - 10.1039/c7tc00367f
DO - 10.1039/c7tc00367f
M3 - RGC 21 - Publication in refereed journal
SN - 2050-7534
VL - 5
SP - 3121
EP - 3129
JO - Journal of Materials Chemistry C
JF - Journal of Materials Chemistry C
IS - 12
ER -