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Ag原子修饰石墨烯与BN薄膜的第一性原理研究

发表时间:2013-02-15  浏览量:1585  下载量:589
全部作者: 陈晓劼,吴其胜,陈乾,王金兰
作者单位: 东南大学物理系
摘 要: 主要利用第一性原理对二维纳米材料表面修饰Ag原子进行理论计算研究。通过计算发现,对单层或双层的石墨烯和BN薄膜表面修饰Ag原子后,它们的性质都有显著变化。对于单层或双层石墨烯,表面修饰Ag原子后它们由原先的半金属性转变为金属性;而对于单层或双层BN薄膜,在修饰Ag原子后它们从宽带隙半导体转变为窄带隙半导体。这种通过表面修饰调节材料磁性和能隙的方法可能在未来的自旋电子器件和半导体光学器件方面有潜在的应用价值。
关 键 词: 凝聚态物理学;第一性原理;纳米材料;表面修饰;能隙
Title: Study on first principle for modification of graphene and BN films by an Ag atom
Author: CHEN Xiaojie, WU Qisheng, CHEN Qian, WANG Jinlan
Organization: Department of Physics, Southeast University
Abstract: First principle calculation was used to investigate the surface modification of two dimensional nano materials with an Ag atom. According to the results of calculation, we found that the properties of monolayer/bilayer graphene and BN film changed significantly after surface modification of monolayer or bilayer graphene and BN films by an Ag atom. After surface modification, the properties of monolayer or bilayer graphene changed from half-metallic to metallic of Ag atom, while for the case of monolayer or bilayer BN film, it changed from a wide band gap semiconductor to a narrow band gap semiconductor. This approach of tuning the magnetism and the band gap of materials by surface modification may play an important role in future spintronic devices and semiconductor optical decices.
Key words: condensed matter physics; first principle; nano materials; surface modification; band gap
发表期数: 2013年2月第3期
引用格式: 陈晓劼,吴其胜,陈乾,等. Ag原子修饰石墨烯与BN薄膜的第一性原理研究[J]. 中国科技论文在线精品论文,2013,6(3):239-245.
 
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