Ab initio Study of the Effect of H2O Molecules Adsorption on the Semiconducting Graphene Nanoribbon

Authors D. Gharami1, N.S. Mimi1, A.M. Ali1, S.R. Shakil1, M.K. Rhaman1, 2 ,

1Robotics Research Laboratory, BRAC University, Bangladesh

2Nano Satellite Technology and Research Laboratory, BRAC University, Bangladesh

Е-mail shifur.rahman@bracu.ac.bd, khalilur@bracu.ac.bd
Issue Volume 10, Year 2018, Number 4
Dates Received 10 April 2018; published online 25 August 201
Citation D. Gharami, N.S. Mimi, A.M. Ali, et al., J. Nano- Electron. Phys. 10 No 4, 04034 (2018)
DOI http://dx.doi.org/10.21272/jnep.10(4).04034
PACS Number(s) 31.15.es, 31.15.at
Keywords NEGF (4) , Ab initio (8) , Adsorption energy, Transport properties (4) .

The H2O molecules adsorption effects over electronic transport properties of Armchair Graphene Nanoribbons (A-GNR) was theoretically studied using Non Equilibrium Green Function (NEGF) formalism along with Ab initio calculation. Three different orientations and adsorption sites are considered to calculate the adsorption energies. The calculated adsorption energies for those orientations also suggest that adsorption in metallic A-GNR has much smaller effect on its transport properties.

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