Electronic Structure Calculation of Adsorbate Gas Molecules on an Armchair Graphene Nanoribbon

Abstract

By using the first-principle methods, we have investigated the adsorption of the CO, CO 2 , NO, and NH 3 molecules on an armchair graphene nanoribbon (AGNR). The optimal adsorption positions and orientations of these molecules on AGNR are determined. The adsorption energies, the charge transfer, and the density of states (DOS) are obtained. The NO, CO, and CO 2 adsorbed molecules act as an acceptor, and the NH 3 adsorbed molecule acts as a donor. The NO and CO molecules contributed with localized states in the center of the original band gap. But the system exhibits n-type or p-type semiconductor after NH 3 or CO 2 adsorption.

Theoretical Study of Structure Properties of Pristine and Doped (Al-N) Nanolayer as Cs Gas Sensor.

“…(3.6). Meanwhile, the bond lengths of, C-N, N-B and N-Al are 1.1.847 Å, 1.529 Å and 1.818 Å respectively, are consistent with the other results [16], which basically decrease and increase of electrons decrease and increase in the elements [17]. One can see from the overall results that are displayed in Table (3).…”

Analysis of Graphene Nanoribbons Passivated with Gold, Copper and Indium

“…Graphene nanoribbons (GNRs) are very interesting systems for novel electronics applications. Depending on the shape of the nanoribbon edge, the nanoribbons can have metallic or semiconducting characteristics (Imani K. et al 2012 [1]).…”