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Stability of Stone-Wales defect in two-dimensional honeycomb crystals
Kang Shen1, Bao-Cheng Wang1, Yue Xiao1
1Jiangsu Key Laboratory of Thin Films, School of Physical Science and Technology, Soochow University, 1 Shizi Street, Suzhou, 215006, People's Republic of China.
Abstract:
We have studied the valence effects on the stability of Stone-Wales (SW) defect in some typical two-dimensional honeycomb crystals containing group-IV, V, and VI elements employing density functional theory. The energetics involved in an in-plane formation process of SW defects in pristine and substitutionally doped materials is simulated. The SW defects are stable and have a rotation angle about 90 degree in the group-IV materials. They may become less stable with a smaller rotation angle in the group-V materials and seem difficult to exist in the group-VI materials. Group-VI doping may help eliminate SW defects while group-IV and V doping might introduce SW defects in some group-VI compounds.
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