First principles study of adsorbed and substitutionally doped Fe atoms in zigzag graphene nanoribbons

Author

Jaiswal, Neeraj K. ; Srivastava, Pankaj

Author_Institution

Comput. Nanosci. & Technol. Lab. (CNTL), ABV-Indian Inst. of Inf. Technol. & Manage. (ABVIIITM), Gwalior, India

fYear

2011

fDate

28-30 Nov. 2011

Firstpage

53

Lastpage

55

Abstract

We present a systematic investigation to compare the adsorption and substitutional doping of Fe atoms in ZGNR. The present calculations revealed that adsorption and substitutional doping are two different phenomenon which differ in stability. We predict that Fe adsorption in ZGNR is energetically more favourable than substitutional doping. Edge is found to be energetically preferred site for adsorption as well as for substitutional doping. The calculated binding energy (BE) indicates a stronger binding for substitutional doping rather than the adsorption. The optimized C-Fe bond length for substitutional doping is smaller as compared to that for Fe adsorption which support the BE analysis.

Keywords

ab initio calculations; adsorption; binding energy; bond lengths; doping; graphene; iron; nanoribbons; C-Fe bond length; C:Fe; adsorption; binding energy; first principles method; substitutional doping; substitutionally doped iron atom; zigzag graphene nanoribbon; Computational modeling; Doping; Elementary particle vacuum; Iron; Semiconductor process modeling; band structures; binding energy; doping; formation energy;

fLanguage

English

Publisher

ieee

Conference_Titel

Nanoscience, Engineering and Technology (ICONSET), 2011 International Conference on

Conference_Location

Chennai

Print_ISBN

978-1-4673-0071-1

Type

conf

DOI

10.1109/ICONSET.2011.6167910

Filename

6167910