Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session Q55: Ferroelectricity and Magnetism in Twisted 2D materials
3:00 PM–5:36 PM,
Wednesday, March 16, 2022
Room: Hyatt Regency Hotel -Adler
Chair: Jennifer Steele, Trinity University
Abstract: Q55.00012 : In-Silico Study of the Electronic and Magnetic Properties of Functionalized Phosphorene*
5:12 PM–5:24 PM
Presenter:
Alvaro Gaspar Rodriguez Mendez
(Tech Univ Dresden. MPI PKS)
Authors:
Alvaro Gaspar Rodriguez Mendez
(Tech Univ Dresden. MPI PKS)
Arezoo Dianat
(Tech Univ Dresden)
Leonardo Medrano Sandonas
(University of Luxembourg)
Rafael Gutierrez
(Tech Univ Dresden)
Gianaurelio Cuniberti
(Tech Univ Dresden)
Phosphorene has attracted a great interest in the rapidly emerging field of two-dimensional nanomaterials due to their outstanding electronic and thermal properties, as well as the potential application in sensors, electrochemistry and thermoelectric materials. While phosphorene does not possess intrinsic magnetism, this can be induced by the modification of its structure, e.g., introduction of vacancies, adsorption of atoms or, in the case of nanoribbons, the edge passivation with certain elements. We report a Density Functional Theory investigation regarding the effects of functionalizing phosphorene with functional groups as well as small molecules. We analyze the influence of the surface effect and the stereo-symmetry of the molecules. Our findings show the formation of localized magnetic moments around the phosphorus atom near the sites where the molecular elements are attached.
*This investigation has been supported through the German Research Foundation within the project “Straintronics of imperfect quasi-two-dimensional materials: coplanar vs lamellar heterostructures” (Grant CU 44/43). We acknowledge the Center for Information Services and High Performance Computing (ZIH) at TU Dresden for providing the computational resources.
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