Investigation on the electronic transport properties of MgS nanotube based molecular devices – a first-principles study

Abstract

The electronic transport properties of pure MgS nanotube based molecular devices, Mn-substituted nanotubes and Se-substituted nanotubes are investigated using density functional theory. The state of the art of this work is to study the transport properties of MgS nanotubes with substitution impurities across electrodes. The electronic transport properties are discussed in terms of device density of states and transmission spectrum of MgS nanotubes. The effects of Mn substitution and Se substitution in nanotubes are studied. The major contribution to density of states arises only from p orbitals in MgS nanotubes. The substitution effect and bias voltages also have influence in the density of states. The transmission spectrum provides information about the transmission of electrons along the nanotube. The information provided in this work gives a clear vision to fine-tune MgS nanostructures with improved transport property in nanoelectronic device fabrication.