摘要
石墨烯和石墨烯基材料由于其大的比表面积和良好的导电性,最近已成为超级电容器潜在的电极材料而引起广泛关注.然而,由于费米能级附近低的态密度,本征石墨烯通常表现出非常有限的电容值.基于第一性原理,研究氮掺杂对石墨烯量子电容的调制,当引入氮掺杂时,石墨烯的量子电容可以增加一倍,这是由于掺杂的氮原子在态密度费米能级附近形成了较为局域的新态.进一步探究更高浓度的氮掺杂,发现量子电容在一定条件下有限增加.研究表明,氮掺杂可以有效改善石墨烯基超级电容器的量子电容.
With the large specific area and good conductivity,graphene and graphene-based materials have recently gained intensive attention for potential electrode materials of supercapacitors.However,pristine graphene often exhibits a very limited capacitance due to the low density of states around the Fermi level.Based on first principles simulations,the tunability of the quantum capacitance of graphene by nitrogen doping was investigated.When nitrogen dopants are introduced,the quantum capacity of graphene could be doubled in comparing with the pristine graphene.This improvement is attributed to the orbital of the doped nitrogen atom forming new and local states near the Fermi level.A higher concentration of nitrogen doping was further explored,and the quantum capacitance would increase when two different types of nitrogen doping are included.N-doping could be an effective way in improving the quantum capacitance of graphene as supercapacitors.
作者
王瑾
吴杰
Wang Jin;Wu Jie(College of Electronic Information and Optical Engineering,Nankai University,Tianjin 300350,China;School of Material Science and Engineering,Shandong University of Science and Technology,Qingdao 266590,China)
出处
《南开大学学报(自然科学版)》
CAS
CSCD
北大核心
2022年第5期78-83,共6页
Acta Scientiarum Naturalium Universitatis Nankaiensis
基金
中央高校基本科研业务费专项(63185015)。
关键词
石墨烯
氮掺杂
量子电容
第一性原理计算
graphene
nitrogen doping
quantum capacitance
first principles calculation