文献类型：期刊文献

英文题名：First-principles study of half-fluorinated silicene sheets

作者：Wang, Xiao[1];Liu, Huangzhong[2];Tu, Shan-Tung[3]

机构：[1]E China Univ Sci & Technol, Sch Sci, Shanghai 200237, Peoples R China;[2]PLA Mil Econ Acad, Dept Equipment Econ Management, Wuhan 430035, Peoples R China;[3]E China Univ Sci & Technol, Key Lab Pressure Syst & Safety, Minist Educ, Shanghai 200237, Peoples R China

年份：2015

卷号：5

期号：9

起止页码：6238

外文期刊名：RSC ADVANCES

收录：;EI(收录号：20150300427429);WOS:【SCI-EXPANDED(收录号:WOS:000347410600002)】；

基金：The authors gratefully acknowledge financial support from NSFC (no. 21303054) and China Postdoctoral Science Foundation (2013M540332). All the computation simulation was undertaken with the resources provided from the High Performance Computing Center of East China University of Science and Technology.

语种：英文

外文关键词：Crystal atomic structure - Antiferromagnetism - Boats - Calculations - Ferromagnetism - Silicene

摘要：The structural, electronic and magnetic properties of half-fluorinated silicene sheets are investigated using first-principles simulation. Three conformers of half-fluorinated silicene are studied and their properties are compared. Half-fluorinated silicene sheets with zigzag, boat-like or chair-like configurations are confirmed as dynamically stable based on phonon calculations. Upon the adsorption of fluorine, energy gaps open in both zigzag and boat-like conformations. They are found to be direct-gap semiconductors. The half-fluorinated silicene with chair-like configuration shows an antiferromagnetic behavior which is mainly induced by the un-fluorinated Si atoms. Furthermore, when isotropic strain is uniformly exerted onto chair-like half-fluorinated silicene, the energy difference between ferromagnetism states and antiferromagnetism states decreases with increasing compression strain from 0% to - 6% or increasing tension strain from 0% to 6%. These results demonstrate that fluorination with different atomic configurations is an efficient way to tune the electronic structures and properties of silicene sheets and highlight the potential of half-fluorinated silicene for spintronics.