First principles investigation of arsenic functionalized MgO nanoribbons

Abstract

Abstract The variation in the properties of MgO Nanoribbons towards Arsenic (As) atoms is discussed in the current work. To evaluate the MgONRs behavior towards the As atoms, the first principles approach within the context of density functional theory is deployed to evaluate the electronic and transport characteristics of MgONRs. Results revealed that As-termination is found to improve the stability of the MgONRs compared to hydrogenated MgONRs (H–MgO–H). The electronic characteristics of MgONRs are significantly altered with As passivation. Further, the current–voltage (I–V) characteristics reveal a significantly enhanced current conductivity for the As-terminated MgONRs (As–MgO–As). This determines their transport characteristics are significantly enahnced with As termination. Further, the local device density of states showcase that the carrier transmission majorly occurs through the edges. From the acquired results, it can be concluded that MgONRs can be efficiently utilized as an effective material for the future nanoelectronic applications.