TY - JOUR
T1 - Point defects in lines in single crystalline phosphorene
T2 - Directional migration and tunable band gaps
AU - Li, Xiuling
AU - Ma, Liang
AU - Wang, Dayong
AU - Zeng, Xiao Cheng
AU - Wu, Xiaojun
AU - Yang, Jinlong
N1 - Funding Information:
This work is partially supported by MOST (2016YFA0200602), NSFC (21421063, 51172223, 21573204), by the Strategic Priority Research Program of CAS (XDB01020300), the Fundamental Research Funds for the Central Universities (WK2060190025, WK2060140014, WK2310000053), by the National Key Basic Research Program (2012CB922001), by the National Program for Support of Top-notch Young Professional, the External Cooperation Program of BIC, the Chinese Academy of Sciences, Grant No. 211134KYSB20130017, and by USTCSCC, SCCAS, Tianjin, and Shanghai Supercomputer Centers. X. C. Z. was supported by the National Science Foundation through the Nebraska Materials Research Science and Engineering Center (MRSEC) (grant No. DMR-1420645) and USTC Qian-ren B (1000 Talents Program B) fund for summer research. We thanks Professor Chuanhong Jin for valuable discussion.
Publisher Copyright:
© The Royal Society of Chemistry 2016.
PY - 2016/11/7
Y1 - 2016/11/7
N2 - Extended line defects in two-dimensional (2D) materials can play an important role in modulating their electronic properties. During the experimental synthesis of 2D materials, line defects are commonly generated at grain boundaries between domains of different orientations. In this work, twelve types of line-defect structures in single crystalline phosphorene are examined by using first-principles calculations. These line defects are typically formed via migration and aggregation of intrinsic point defects, including the Stone-Wales (SW), single or double vacancy (SV or DV) defects. Our calculated results demonstrate that the migration of point defects in phosphorene is anisotropic, for instance, the lowest migration energy barriers are 1.39 (or 0.40) and 2.58 (or 0.49) eV for SW (or SV) defects in zigzag and armchair directions, respectively. The aggregation of point defects into lines is energetically favorable compared with the separated point defects in phosphorene. In particular, the axis of line defects in phosphorene is direction-selective, depending on the composed point defects. The presence of line defects effectively modulates the electronic properties of phosphorene, rendering the defect-containing phosphorene either metallic or semiconducting with a tunable band gap. Of particular interest is the fact that the SV-based line defect can behave as a metallic wire, suggesting a possibility to fabricate a circuit with subnanometer widths in the semiconducting phosphorene for nanoscale electronic application.
AB - Extended line defects in two-dimensional (2D) materials can play an important role in modulating their electronic properties. During the experimental synthesis of 2D materials, line defects are commonly generated at grain boundaries between domains of different orientations. In this work, twelve types of line-defect structures in single crystalline phosphorene are examined by using first-principles calculations. These line defects are typically formed via migration and aggregation of intrinsic point defects, including the Stone-Wales (SW), single or double vacancy (SV or DV) defects. Our calculated results demonstrate that the migration of point defects in phosphorene is anisotropic, for instance, the lowest migration energy barriers are 1.39 (or 0.40) and 2.58 (or 0.49) eV for SW (or SV) defects in zigzag and armchair directions, respectively. The aggregation of point defects into lines is energetically favorable compared with the separated point defects in phosphorene. In particular, the axis of line defects in phosphorene is direction-selective, depending on the composed point defects. The presence of line defects effectively modulates the electronic properties of phosphorene, rendering the defect-containing phosphorene either metallic or semiconducting with a tunable band gap. Of particular interest is the fact that the SV-based line defect can behave as a metallic wire, suggesting a possibility to fabricate a circuit with subnanometer widths in the semiconducting phosphorene for nanoscale electronic application.
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U2 - 10.1039/c6nr05414e
DO - 10.1039/c6nr05414e
M3 - Article
C2 - 27722611
AN - SCOPUS:84992183857
SN - 2040-3364
VL - 8
SP - 17801
EP - 17808
JO - Nanoscale
JF - Nanoscale
IS - 41
ER -