文章基本信息

标题：Novel stable hard transparent conductors in TiO₂-TiC system: Design materials from scratch
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作者：Xiangying Meng ; Dongyan Liu ; Xuefeng Dai 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2014
卷号：4
DOI：10.1038/srep07503
出版社：Springer Nature
摘要：Two new ternary compounds in the TiO₂-TiC system, Ti₅C₂O₆ and Ti₃C₂O₂, are reported for the first time based on ab initio evolutionary algorithm. Ti₅C₂O₆ has a tube-structure in which sp ¹ hybridized carbon chains run through the lattice along the b -axis; while in the Ti₃C₂O₂ lattice, double TiO₆ polyhedral are separated by the non-coplanar sp ² hybridized hexagon graphite layers along the c -axis, forming a sandwich-like structure. At ambient conditions, the two compounds are found to be mechanically and dynamically stable and intrinsic transparent conductors with high hardness (about twice harder than the conventional transparent conducting oxides). These mechanical, electronic, and optical properties make Ti₅C₂O₆ and Ti₃C₂O₂ternary compounds be promising robust, hard, transparent, and conductive materials.