首页|一氧化氮在氧、氮掺杂石墨烯表面吸附的光学特性研究

一氧化氮在氧、氮掺杂石墨烯表面吸附的光学特性研究

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利用基于密度泛函理论的第一性原理平面波超软赝势计算方法,对一氧化氮(NO)分子在石墨烯表面上吸附的光学特性进行了理论研究,计算了石墨烯表面顶位、桥位和空位3个位点吸附NO分子的吸附能、Mul-liken 分布、差分电荷密度、态密度和光学性质.研究结果表明,单O掺杂、单N掺杂和O-N双掺杂的石墨烯表面均易吸附NO分子,其吸附方式是化学吸附;3种掺杂均会在石墨烯的费米能级附近形成新的杂质能级,为电子跃迁提供帮助,提升石墨烯的光学性能;在可见光360～780 nm范围内,O-N双掺杂石墨烯表面C-N键桥位吸附NO分子的光学性能最优,其吸收系数和反射系数的峰值较未掺杂时分别提高了约1.40倍和1.84倍.工作加深了对石墨烯表面吸附NO分子的理解,为基于石墨烯材料的NO传感研究提供了理论支持.
Study on the micro-mechanism and optical properties of nitric oxide adsorption on graphene surface
In this paper,the microscopic mechanism and optical properties of nitric oxide(NO)molecules ad-sorbed on the surface of graphene were studied theoretically by using the first principles of plane wave ultra-soft pseudopotential calculation method based on density functional theory.In order to obtain more accurate results,the effects of dispersion interaction,long-range electron correlation effect and Van der Waals force are taken in-to account.The exchange correlation functional of DFT-D and generalized step approximation of PBE is used to optimize the geometric structure.The plane wave ultra-soft pseudopotential method is used to describe the in-teraction between electron and ion.The Kohn-Sham equation and the energy functional are solved by self-con-sistent method.According to the three adsorption sites on the surface of graphene-top site,bridge site and va-cancy site,the adsorption model of NO molecules on the surface of 14 kinds of graphene was constructed.The adsorption energy,Mulliken distribution,differential charge density,state density and optical properties of NO molecules adsorbed on graphene surface were calculated.The results show that NO molecules are easily ad-sorbed on the surface of single-O doped,single-N doped and O-N double-doped graphene by chemical adsorp-tion.All three kinds of doping will form a new impurity level near the Fermi level of graphene,which will help the electronic transition and improve the optical properties of graphene.In the range of visible light 360-780 nm,the optical properties of NO molecules adsorbed by C-N bond bridge site on the surface of O-N double-doped graphene are the best,and the peak absorption coefficient and reflection coefficient of O-N double-doped gra-phene are increased by about 1.40 times and 1.84 times,respectively,compared with that of undoped graphene.This work deepens the understanding of the process of NO molecule adsorption on graphene surface and its mi-croscopic mechanism,and provides theoretical support for the study of NO sensing based on graphene materi-als.

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罗磊、朱洪强、尹开慧、吴泽邦、岳远霞、潘一翠、陈建军、冯庆、杨英

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重庆师范大学物理与电子工程学院,重庆 401331

重庆大学微电子与通信工程学院,重庆 400044

NO 石墨烯 吸附 第一性原理

重庆市自然科学基金重庆市自然科学基金重庆市技术创新与应用发展专项重点项目重庆市教委科学技术研究计划重庆市教委科学技术研究项目重庆市高等教育教学改革研究项目重庆市研究生教育"课程思政"示范项目

CSTB2023NSCQ-MSX0207CSTB2023NSCQ-MSX0425cstc2021jscxgksbX0028KJQN202200569KJZD-K202300516223145YKCSZ23102

2024

10.3969/j.issn.1001-9731.2024.08.023

功能材料
重庆材料研究院 中国仪器仪表学会仪表材料学会

功能材料

CSTPCD北大核心
影响因子：0.918
ISSN：1001-9731
年,卷(期)：2024.55(8)