[TuP3F] F. Low dimensional materials and structures

[TuP3F-02] Adsorption of Chromium (Cr) and Manganese (Mn) atoms on Hexagonal Gallium Selenide (GaSe) Monolayer

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

In this work, the structural and electronic properties of the GaSe monolayer in a 2x2 geometry, with and without Cr and Mn adsorbates, are studied using Density Functional Theory (DFT). Calculations for the monolayer without adsorbates confirm its semiconductor character with absence of magnetism and an indirect band gap of approximately 2.0 eV. Adsorption energy calculations indicate that the most energetically favorable site for the adsorption of Cr and Mn atoms on the GaSe monolayer is the Se site, with adsorption energies of -8.640 eV and -3.720 eV, respectively. Also, Density of States (DOS) and band structure calculations reveal that, upon adsorption of Cr and Mn atoms on the GaSe monolayer, the system loses its semiconductor nature and acquires semimetallic behavior, with magnetic moments of 6.0 µβ/cell and 5.0 µβ/cell, respectively. The magnetic properties arise from the hybridization between the dominant Cr-4d states and the minor Cr-2p and Se-2p states for the Cr adsorbate, and the dominant Mn-4d states and the minor Mn-2p and Se-2p states for Mn. This behavior opens potential applications in spintronics for the Cr+GaSe and Mn+GaSe systems.