Structural, electronic and transport properties of an edge terminated armchair MoS2 nanoribbon with N, O and F atoms

Abstract

Structural, electronic and transport properties of an edge terminated armchair molybdenum disulfide nanoribbon with N, O and F atoms are investigated using ab initio calculations. This functionalization leads to more stable structures. Also the band gap of the MoS2 ribbon is essentially altered, and varying values of the direct and indirect band gaps are obtained because of such novel edge functionalization. An external electric fields were applied to these edge terminated MoS2 nanoribbons and electronic properties were studied. According to the findings, the enhancement of the field strength reduces the band gap of the edge terminated AMoS2NRs. Furthermore, the transport properties of the structures were studied with equilibrium Green's function formalism. It is intriguing that multiple negative differential resistance was observed in these non-metal edge functionalized armchair MoS2.