Atomic-scale intercalation and defect engineering for enhanced magnetism and optoelectronic properties in atomically thin GeS.

ABSTRACT: We investigate the synergistic effects of chromocene intercalation (GeS-Cr[Formula: see text]) and randomly distributed sulfur vacancies on the optoelectronic properties of atomically thin GeS using advanced first-principles many-body simulations. We demonstrate the emergence of a magnetic ground state in GeS, driven by weak chemical interactions between the GeS host and the intercalated organometallic chromocene. Using large-scale, first-principles many-body simulations that account for randomly distributed sulfur vacancies and the dielectric screening within the hybrid material, we show the tunability of the optoelectronic features. Specifically, we observe enhanced absorption in the range of ∼ 0.21 to 3.5 eV, including absorption below the bandgap threshold as the vacancy concentration

SUBMITTER: Iloanya AC 

PROVIDER: S-EPMC11803102 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature