[TuP3E] E. Physics, spintronics, and novel device concepts

[TuP3E-01] Adsorption of Cobalt (Co) and Nickel (Ni) Atoms on a Gallium Selenide (GaSe) Monolayer

〇Julián A. Aros-González¹, Camilo A. Huertas-Archila¹, Miguel J. Espitia-Rico¹ (1. Univ. Distrital Francisco José de Caldas (Colombia))

Hexagonal gallium selenide (GaSe) monolayers are promising 2D materials for electronics and optoelectronics. We investigate the structural, electronic, and magnetic properties of pristine and Co/Ni-adsorbed GaSe monolayers using DFT (Quantum ESPRESSO). The pristine GaSe monolayer is found to be a non-magnetic indirect-band-gap semiconductor with a band gap of approximately 2.0 eV. The most stable adsorption site for both Co and Ni is above Se, with strong chemisorption energies of −5.885 eV and −5.983 eV, respectively. Co adsorption induces metallic behavior (1.36 μB/cell), while Ni yields half-metallicity (4.0 μB/cell). Magnetic properties arise from hybridization between transition-metal d and GaSe p states. Ni-adsorbed GaSe shows strong potential for spintronics.