Magnetic and Spin‐Polarized Optical Properties of Co and Mn Adsorbed γ‐GeSe

Abstract

The structural, electronic, magnetic, and optical properties of Co-and Mn-adsorbed γ-GeSe have been studied comprehensively via first-principles density functional calculations. It is found that the most stable adsorption configuration is that Co and Mn are on the top of the hexagonal hollow in the second Ge layer. After Co and Mn adsorption, γ-GeSe becomes magnetic with 1 μ B and 3 μ B magnetic moment, which mainly comes from mainly the Co(Mn)-d, Ge-s, Ge-p, and Se-p states. In particular, the optical absorption in the low-energy range is greatly enhanced by Co and Mn adsorption and results in interesting spin-dependent absorption in low-energy region due to the strong electron transition at the spin-down channel, which makes them attractive candidates for spin-optoelectronic devices.

Single Atomic Catalyst of Hydrogen Evolution Supported by Semimetallic γ-GeSe

“…Interestingly, bulk γ-GeSe was measured to have a higher electronic conductivity than that of graphite, rendering great possibilities in battery and thermoelectric applications. Many studies have been conducted to explore the unique structure on transport properties, , thermal conductivity, , high-performance thermoelectric, , ferroelectric, magnetic properties, photocatalytic activity, defect formation, strain-engineering behaviors, , and heterostructures. − …”