Investigation of Bulk, Electronic and Transport Properties of Armchair Silicene Nanoribbon as Liquefied Petroleum Gas Combustion Indicator: A DFT Study

Liquefied petroleum gas is highly combustible and has propane and butane as its main constituents. It is a clean fuel gas used widely in homes, industries and vehicles. However, accidental gas leaks can lead to explosions followed by fire, risking lives and causing material damage. Liquefied petroleum gas is highly inflammable and opposed to natural gas, is heavier than air and hence does not disperse easily. In this work, the first-principle method based on density functional theory is applied to investigate the adsorption behaviour of combustion gas constituents on armchair silicene nanoribbon. The structural, electronic and transport properties are determined for the considered complex of the armchair silicene nanoribbon adsorbed primary LPG gas molecules that are butane and propane. Additionally, incomplete combustion wherein the toxic gas carbon monoxide is a by-product of the combustion process is also studied for gas sensing using pristine armchair silicene nanoribbon.