Title :
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
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;
Conference_Titel :
Nanoscience, Engineering and Technology (ICONSET), 2011 International Conference on
Conference_Location :
Chennai
Print_ISBN :
978-1-4673-0071-1
DOI :
10.1109/ICONSET.2011.6167910
