Effect of point defects on the electronic density states of SnC nanosheets: First-principles calculations

被引:30
作者
Majidi, Soleyman [1 ]
Achour, Amine [2 ]
Rai, D. P. [3 ]
Nayebi, Payman [4 ]
Solaymani, Shahram [1 ]
Nezafat, Negin Beryani [1 ]
Elahi, Seyed Mohammad [1 ]
机构
[1] Islamic Azad Univ, Plasma Phys Res Ctr, Sci & Res Branch, Tehran, Iran
[2] Natl Inst Sci Res, 1650 Bd Lionel Boulet, Varennes, PQ J3X 1P7, Canada
[3] Pachhunga Univ Coll, Dept Phys, Aizawl 796001, India
[4] Islamic Azad Univ, Coll Tech & Engn, Dept Phys, Saveh Branch, Saveh, Iran
关键词
SnC nanosheets; Density-functional theory; First-principles calculations; Electronic density of states; Band gap; OPTICAL-PROPERTIES; SURFACE MICROMORPHOLOGY; MECHANICAL-PROPERTIES; GRAPHENE; GEC; TRANSITION; MONOLAYER; SILICENE; STRAIN; CU;
D O I
10.1016/j.rinp.2017.08.049
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
In this work, we investigated the electronic and structural properties of various defects including single Sn and C vacancies, double vacancy of the Sn and C atoms, anti-sites, position exchange and the Stone-Wales (SW) defects in SnC nanosheets by using density-functional theory (DFT). We found that various vacancy defects in the SnC monolayer can change the electronic and structural properties. Our results show that the SnC is an indirect band gap compound, with the band gap of 2.10 eV. The system turns into metal for both structure of the single Sn and C vacancies. However, for the double vacancy contained Sn and C atoms, the structure remains semiconductor with the direct band gap of 0.37 eV at the G point. We also found that for anti-site defects, the structure remains semiconductor and for the exchange defect, the structure becomes indirect semiconductor with the K-G point and the band gap of 0.74 eV. Finally, the structure of SW defect remains semiconductor with the direct band gap at K point with band gap of 0.54 eV. (C) 2017 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license.
引用
收藏
页码:3209 / 3215
页数:7
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