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O: Fachverband Oberflächenphysik

O 66: Poster Session V: 2D Materials: Electronic structure, excitations, etc. I

O 66.10: Poster

Wednesday, March 3, 2021, 10:30–12:30, P

Electronic properties of metal (Fe, Co, Ni, V) / MoSe₂ 2D-heterostructures. — •Lyes Mesbahi¹, Omar Messaoudi¹, Hamid Bouzar¹, and Samir Lounis² — ¹Laboratoire de Physique et Chimie Quantique (LPCQ), Mouloud Mammeri University, BP 17 RP, 15000 Tizi-Ouzou, Algeria — ²Peter Grunberg Institut and Institute for Advanced Simulation, Forschungszentrum Julich & JARA, D-52425 Julich, Germany

We present a comparative first principles investigation of the electronic properties of 2D systems consisting of a MoSe₂ monolayer with a transition metal overlayer : Fe, Co, Ni and V. Our calculations show that Fe-MoSe₂ and Co-MoSe₂ are half-metallic ferromagnets with bandgaps of 0.94 eV and 0.74 eV, respectively, for one of the spin channels. Moreover, Ni-MoSe₂ converges into a semi-conductor with an indirect bandgap of 0.68 eV. Interestingly, V-MoSe₂ turns out to be an anti-ferromagnetic material with a gapless dirac-cone located 0.20 eV below the Fermi level. The combined effect of time-reversal symmetry breaking and the effect of spin-orbit coupling induced by Mo, lead to non-degenerate K and K^′ valleys, which renders these heterostructures good candidates for diverse spintronic applications.