Density Functional Theory Study of Manganese doped Armchair Graphene Nanoribbon for Effective Carbon Dioxide Gas Sensing

Jyoti R.,1

Deji,1

Moondeep Chauhan,2

B.C. Choudhary3 

Ramesh K Sharma4*Email

1Department of Physics, Panjab University, Chandigarh-160014, India.

2E-YUVA Centre, Panjab University, Chandigarh-160014, India.

3Applied Science Department, NITTTR Chandigarh - 160019, India.

4CIL/SAIF/UCIM, Panjab University, Chandigarh - 160014, India.

Abstract

Armchair Graphene Nanoribbon (AGNR) of width (N=6) is built using Atomistic ToolKit/Virtual NanoLab (ATK-VNL). Density Functional Theory (DFT) is used to check the sensitivity of AGNR towards carbon dioxide (CO2) gas. To enhance the sensing of AGNR towards CO2 gas, AGNR is doped with manganese (Mn). The study is focused to see how electronic characteristics, such as binding distance, band structure, adsorption energy and density of states (DOS) change after COadsorption. For Mn-doped AGNR, a significant change in electronic properties was observed after interaction with CO2 gas. From geometrical structure adsorption energy value was found to increase from -0.12 eV (AGNR) to -3.55 eV (AGNR-Mn), which is nearly 29 times of pristine AGNR. The optimized values imply that COforms a strong chemical bond with Mn-doped AGNR,thus showing chemisorption. The large change in electronic properties of Mn-doped AGNR on adsorption of CO2 molecule shows a high sensitivity of this material towards the detection of CO2 gas. Therefore, this study proposes Mn-doped armchair graphene nanoribbons (AGNR-Mn) as an excellent material for the sensing of COgas.

Density Functional Theory Study of Manganese doped Armchair Graphene Nanoribbon for Effective Carbon Dioxide Gas Sensing