Semiconductor Science and Technology
Semiconductor Science and Technology
2 years ago

First-principles study of the impact of chemical doping and functional groups on the absorption spectra of graphene

Iyyappa Rajan Panneerselvam, Pranay Chakraborty, Qiong Nian, Yongfeng Lu, Yiliang Liao, Yan Wang
The rational design of the electronic band structures and the associated properties (e.g. optical) of advanced materials has remained challenging for crucial applications in optoelectronics, solar desalination, advanced manufacturing technologies, etc. In this work, using first-principles calculations, we studied the prospects of tuning the absorption spectra of graphene via defect engineering, i.e. chemical doping and oxidation. Our computational analysis shows that graphene functionalization with single hydroxyl and carboxylic acid fails to open a band gap in graphene. While single epoxide functionalization successfully opens a bandgap in graphene and increases absorptivity, however, other optical properties such as reflection, transmission, and dielectric constants are significantly altered. Boron and nitrogen dopants lead to p- and n-type doping, respectively, while fluorine dopants or a single-carbon atomic vacancy cannot create a significant bandgap in graphene. By rigorou...

Publisher URL: https://validate.perfdrive.com/

DOI: 10.1088/1361-6641/ac4406

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