Room temperature ferromagnetism in carbon doped MoO3 for spintronic applications: A DFT study

• Published in: Journal of magnetism and magnetic materials Vol. 502; p. 166503
• Main Authors: Davis, Binny A., Chakraborty, Brahmananda, Kalarikkal, Nandakumar, Ramaniah, Lavanya M.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 15.05.2020; Elsevier BV
• Subjects: Computer simulation; Curie temperature; Defects; Density Functional Theory; Ferromagnetism; Free energy; Heat of formation; Impurities; Interstitial defects; Magnetic moments; Magnetic properties; Magnetic semiconductors; Magnetic transitions; Magnetism; Molybdenum oxides; Molybdenum trioxide; Room temperature; Spintronics; Substitutes; Synthesis; Transition metal oxides; Transport properties; Valence band; Ferromagnetism; Density Functional Theory; Spintronics
• ISSN: 0304-8853; 1873-4766
• DOI: 10.1016/j.jmmm.2020.166503

•Designed d0 ferromagnetism in C doped MoO3 using Density Functional Simulations.•Single C impurity in MoO3, induces RT FM with magnetic moment of 2.0 μB.•GGA results were verified by sophisticated hybrid functional HSE06.•The FM is due to spin splitting of localized 2p orbitals of C and O atoms. Diluted magnetic semiconductors (DMS) find applications in spintronic devices due to their excellent magnetic and magneto-transport properties. Designing room temperature DMS, using non-magnetic transition metal oxides and non-magnetic impurities (i.e., having s, p electrons), is a major challenge for researchers. Using state-of-the-art density functional theory (DFT) simulations, we have predicted for the first time, room temperature ferromagnetism (FM) in C – doped MoO3 (O substitution defect). Single C impurity in non-magnetic MoO3, which corresponds to an impurity concentration of 1.04 at.%, induces a magnetic moment of 2.0 μB per impurity with FM coupling large enough to sustain room temperature FM. DFT predictions using the generalized gradient approximation (GGA) exchange correlation functional were verified by a hybrid functional, viz., the Heyd-Scuseria-Ernzerhof (HSE06) functional. The system is stable at room temperature and the computed Curie temperature (TC) is ~565 K. From the relative formation energy it can be inferred that O substituted defect dominates over the interstitial defect; and, C doped MoO3 can indeed be synthesized with O substituted defect in experiments. The induced FM in this hole doped system is mainly contributed by C and O 2p orbitals and we have established that the Stoner criterion is satisfied to switch on FM by introducing spin polarized defect band at the top of the valence band. Stability of the system, practical feasibility to synthesize C doped MoO3 and persistence of FM at room temperature signify that C doped MoO3 can be tailored as room temperature ferromagnets for spintronic applications.