氧吸附硅烯的纳米结构的第一性原理  

First-principle Study of the Effect of O Adsorption on Properties of Silicene

作　　者：魏哲 周美英 WEI Zhe;ZHOU Meiying(School of Basic Education,Hunan Kindergarten Teachers College,Hunan Changde 415000,China;School of Modern Service,Changde Polytechnic,Hunan Changde415000,China)

机构地区：[1]湖南幼儿师范高等专科学校基础教育学院,湖南常德415000 [2]常德技师学院现代服务系,湖南常德415000

出　　处：《河北师范大学学报（自然科学版）》2019年第5期409-412,共4页Journal of Hebei Normal University：Natural Science

基　　金：湖南省教育厅科学研究项目优秀青年项目(18B581,16B190);校规划课题基金项目(HNYZ17Q03)

摘　　要：类石墨烯二维材料硅烯拥有与石墨烯(graphene)相似的性质.基于密度泛函理论的第一性原理计算方法,通过计算模拟探讨了氧吸附对硅烯(silicene)纳米结构的性能影响.研究发现,氧吸附在硅烯后,硅烯在电子结构上改变了能带带隙,呈现半导体性质,对silicene单层纳米结构的实验研究具有理论指导意义和参考价值,同时在电子自旋器件的设计以及实践方面也具有潜在应用价值.The graphene-like material,a two-dimensional structure,has unqiue physical and electronic properties and has been investigated extensively.Using first-principle calculations based on DFT theory,we investigate the effect of Oadsorption on the properties of silicene.The results show that silicene maintains the semiconductor property.The research provides theoretical guidance and references for the experimental search of silicene in the future and has important potential applications in the design of spin devices.

关 键 词：硅烯 氧掺杂 第一性原理 

分 类 号：O561.1[理学—原子与分子物理]