Theoretical investigation of doped LiMg1-xYxN (Y = Ag, Cu, Mn, Zn) for RRAM application

Abstract

With the assistance of a First Principles research based on density functional theory, electronic and optical characteristics of the LiMg1-xYxN (Y = Ag, Cu, Mn, Zn) are examined. The influence of magnetic (Mn, Zn) and non-magnetic (Ag, Cu) dopants without and with nitrogen vacancies (VN) on the electronic and optical characteristics of optimized LiMgN is investigated by determining the contribution of each atom towards charge redistribution. The isosurface charge density and integrated charge density plots depicted the development of conduction filaments. Electronic properties showed best conductivity that makes the studied composites vibrantly useful for resistive switching memory applications. The optical analysis showed that considered composite possess conductivity and absorptivity in a wide range of incident photon energies with their nominal reflectivity. The least formation energy and greatest conductivity observed in LiMgN-Mn-VN proved it to be the most stable. Entire analyses portray that considered compounds are potential candidates for applications in optoelectronic devices.