硅烯电极材料的第一性原理计算  

First-Principle Calculations of Silicene Electrode Materials

作　　者：曹妙聪[1] 徐强[1] CAO Miaocong;XU Qiang(School of Prospecting and Surveying,Changchun Institute of Technology,Changchun 130021,China)

机构地区：[1]长春工程学院勘查与测绘工程学院,长春130021

出　　处：《吉林大学学报（理学版）》2020年第3期688-691,共4页Journal of Jilin University:Science Edition

基　　金：长春工程学院自然科学基金(批准号:320190005);吉林省教育科学“十三五”规划项目(批准号:GH19186);吉林省高教学会高教科研项目(批准号:JGJX2019D368).

摘　　要：用第一性原理计算硅烯在N和S原子共掺杂时的能带及电子态密度,并研究硅烯量子电容与不同掺杂构型间的关系.结果表明:引入N/S和N/B共掺杂原子可导致Fermi能级处产生局域态;在-0.6~0.6 V内,用NSS,NS,NBB,NNB和NB掺杂硅烯的量子电容均增加,其中NSS掺杂单空位硅烯在Fermi能级附近,其量子电容为43.9μF/cm^2,量子电容增加明显.The first principle was used to calculate the energy band and electronic density of states of N and S atom co-doping, and to study the relationship between quantum capacitance and different doping configuration. The results show that the introduction of N/S and N/B co-doping atoms can lead to localized state at Fermi level. In the range of-0.6 V to 0.6 V potential, the quantum capacitance of NSS,NS,NBB,NNB and NB doping structures is higher than that of pristine silicene. The quantum capacitance of NSS doping single vacancy silicene is 43.9 μF/cm^2 at Fermi level.

关 键 词：硅烯 第一性原理 能带结构 量子电容 

分 类 号：O469[理学—凝聚态物理]