文献类型：期刊文献

英文题名：Electronic and mechanical properties of C/Si phases with sp2 and sp3 hybridization: A first-principles study

作者：Bu, Hongxia[1];Zheng, Haibin[1];Zhou, Hongcai[2];Zhang, Hongyu[3];Yang, Zaifa[1];Liu, Zhie[1];Tan, Xia[1]

机构：[1]Qilu Normal Univ, Coll Phys & Elect Engn, Jinan 250200, Shandong, Peoples R China;[2]Qingdao Agr Univ, Sci & Informat Coll, Qingdao 266109, Shandong, Peoples R China;[3]East China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China

年份：2018

卷号：8

期号：7

外文期刊名：AIP ADVANCES

收录：;EI(收录号：20183205672867);WOS:【SCI-EXPANDED(收录号:WOS:000440602300117)】；

基金：This work is supported by National Natural Science Foundation of China (No. 11604170), Scientific Research in Universities of Shandong Province (No. J16LJ06), the Natural Science Foundation of Shandong Province, China (No. ZR2014AQ018, ZR2014FL029), the Foundation of Qilu Normal University (No. BS2017002).

语种：英文

外文关键词：Silicon compounds

摘要：A first-principles approach is utilized to systematically investigate the electronic and mechanical properties of SiC3/Si3C phases with sp(2) and sp(3) hybridization. In the SiC3 phases, electronic states around the Fermi level mainly originate from the C-2p orbitals, whereas in the case of Si3C phases, it is the C-2p and Si-3p orbitals. Cm-SiC3 and Cmc2(1)-SiC3 show metallic properties arising from sp2-hybridized components. P (4) over bar m2-Si3C exhibits good ductility and metallic properties due to the formation of conductive sublattices as a result of the distribution of valence electrons in three-dimensional C and Si frameworks. Furthermore, the semiconducting P (4) over bar m2-SiC3 phase is a superhard material with a remarkable hardness of 47.14 GPa. In general, SiC3 phases exhibit higher brittleness due to sp(3)-hybridized C atoms while Si3C phases are more ductile. (C) 2018 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license.