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HL: Fachverband Halbleiterphysik
HL 5: 2D Materials: Electronic structure, excitations, etc. I (joint session O/HL/TT)
HL 5.7: Vortrag
Montag, 9. März 2026, 12:15–12:30, TRE/MATH
Alkali-metal doped transition metal chlorides confined in bilayer graphene: Insights from first-principles calculations — •Munawar Ali1, Arkady V. Krasheninnikov2, Giovanni Cantele1, and Mahdi Ghorbani-Asl2 — 1Università degli Studi di Napoli "Federico II," Dipartimento di Fisica "Ettore Pancini," Complesso di Monte S. Angelo, via Cinthia, 80126 Napoli, Italy — 2Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01314 Dresden, Germany
The intercalation of atomic and molecular species into layered materials has emerged as a powerful strategy for synthesizing novel two-dimensional systems with tunable electronic, magnetic, and energy-storage properties. Encapsulating transition-metal halides into bilayer graphene has proven effective for stabilizing 2D magnetic phases that are otherwise thermodynamically unstable. Using density functional theory, we systematically investigate the intercalation of metal chlorides (TCl3, T = Fe, Cu, Mo, Al) doped with alkali metals (Li, Na, K, Rb, Cs) across a range of concentrations. Li- and Na-doped FeCl3, CuCl3, and MoCl3 monolayers exhibit the highest thermodynamic stability, whereas AlCl3 remains unstable even under doping. Bader charge analyses reveal substantial charge transfer from the graphene host to the intercalated layers, particularly in the case of CuCl3, which also shows the strongest binding. These findings provide a theoretical framework for understanding the stability of these heterostructures and highlight alkali-metal-intercalated graphene systems as a platform for engineering tunable 2D magnetic materials.
Keywords: 2D materials; encapsulation; intercalation; graphene; Metal Chlorides