Adsorption behavior of Na atom on T-carbon (111) surface by first principles calculations

doi:10.1142/S0217979222502113

	Adsorption behavior of Na atom on T-carbon (111) surface by first principles calculations
	Guo, Xin; Zhou, Jitian; Zhang, Yongxiang; Zhang, Xingxing; Ren, Junqiang; Lu, Xuefeng
刊名	INTERNATIONAL JOURNAL OF MODERN PHYSICS B
	2022-08-01
关键词	T-carbon Na adsorption electronic properties optical properties first principles
ISSN号	0217-9792
DOI	10.1142/S0217979222502113
英文摘要	In this paper, the adsorption behavior of Na atom on T-carbon (111) surface is investigated in detail by first principles calculations. The adsorption of Na atom on the T-carbon (111) surface is a chemical adsorption with excellent stability. The minor opening of the bandgap is present. The charges transfer from Na atom to C atom, which leads to a transition of the bonding properties from covalence to ionicity. For the H-site adsorption system, the adsorption energy is the lowest, indicating that the system is the most stable. At the same time, C-Na has the lowest bond population, indicating its strong ionic property. Additionally, the dielectric loss of the adsorbed system reduces, especially for the H-site adsorption, which is conducive to the improvement of the service life in electron material devices. In absorption spectrum, the peak values decrease and shift to the lower energy direction, resulting in the appearance of redshift phenomenon. The reflection peak and energy loss values are greatly reduced, in which the trend is most obvious for the H-site adsorption. The above analysis results provide a theoretical basis for the application of photosensitive devices and open a window on the design and control the micro-nano devices.
WOS研究方向	Physics
语种	英语
出版者	WORLD SCIENTIFIC PUBL CO PTE LTD
WOS记录号	WOS:000848672300001
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/159793]
专题	材料科学与工程学院省部共建有色金属先进加工与再利用国家重点实验室
作者单位	Lanzhou Univ Technol, Dept Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China
推荐引用方式 GB/T 7714	Guo, Xin,Zhou, Jitian,Zhang, Yongxiang,et al. Adsorption behavior of Na atom on T-carbon (111) surface by first principles calculations[J]. INTERNATIONAL JOURNAL OF MODERN PHYSICS B,2022.
APA	Guo, Xin,Zhou, Jitian,Zhang, Yongxiang,Zhang, Xingxing,Ren, Junqiang,&Lu, Xuefeng.(2022).Adsorption behavior of Na atom on T-carbon (111) surface by first principles calculations.INTERNATIONAL JOURNAL OF MODERN PHYSICS B.
MLA	Guo, Xin,et al."Adsorption behavior of Na atom on T-carbon (111) surface by first principles calculations".INTERNATIONAL JOURNAL OF MODERN PHYSICS B (2022).