Electronic and structural properties of two-dimensional carbon nitride graphenes
Electronic and structural properties of two-dimensional carbon nitride graphenes
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DOI：
10.1021/jp711483t
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发表时间：
2008-04-10
影响因子：
3.7
通讯作者：
Cora, Furio
中科院分区：
文献类型：
--
作者：
Deifallah, Malek;McMillan, Paul F.;Cora, Furio
利用周期密度泛函理论计算中的杂化交换泛函对单层氮化碳石墨烯的结构和电子性能进行了计算研究。与提供金属纳米材料的纯碳石墨烯不同，氮化碳石墨烯形成带隙高达5 eV的半导体。带隙对外部扰动很敏感，这些扰动可以通过吸附原子的化学方式引入，也可以通过限制晶格参数的物理方式引入。氮化碳石墨烯可能为更小更快的新型晶体管铺平道路，同时还具有有用的传感和驱动特性。
The structure and electronic properties of single-layered carbon nitride graphenes are examined computationally with hybrid-exchange functionals in periodic density functional theory calculations. Unlike pure carbon graphene that provides a metallic nanomaterial, carbon nitride graphenes form semiconductors with band gaps ranging up to 5 eV. The band gap is sensitive to external perturbations that can be introduced chemically by adatom adsorption or physically by constraining the lattice parameter. Carbon nitride graphenes could possibly pave the way for a new range of smaller and faster transistors, as well as have useful sensing and actuating properties.