A DFT modulated analysis of manganese doped graphene nanoribbons as a potential material for sensing of highly toxic gases CO, PH3 and SbH3

Abstract

Abstract A theoretical Density-functional theory (DFT) study has been carried out to explore the interaction of highly toxic gases carbon monoxide (CO), phosphine (PH3) and stibine (SbH3) with pristine (AGNR) and manganese (Mn) doped armchair graphene nanoribbon (AGNR-Mn). The adsorption behaviour of these gases has been analyzed by calculating the binding distance, adsorption energy (Eads), band structure, density of state spectrum, and current-voltage characteristics. In the case of AGNR, the highest Eads = −0.19 eV has been observed for the CO gas. The Mn doping leads to the high stability and substantial improvement in adsorption performance due to covalent interaction with gas molecules. The enhancement in adsorption energy by 19, 26 and 23 times for CO, PH3 and SbH3 respectively has been observed using AGNR-Mn instead of AGNR. The adsorption of these gases shows a considerable enhancement in the DOS around Fermi level. Furthermore, using I-V characteristics, the response of all these gases is observed and it has been found that the response of PH3 and SbH3 gas to AGNR-Mn are 48% and 45% respectively. These findings indicate that the AGNR-Mn system can be explored as a highly sensitive material for potential gas sensing of PH3 and SbH3.