Designing Organic Spin-Gapless Semiconductors via Molecular Adsorption on C₄N₃ Monolayer.

ABSTRACT: Spin-gapless semiconductor (SGS), a class of zero-gap materials with fully spin-polarized electrons and holes, offers significant potential for high-speed, low-energy consumption applications in spintronics, electronics, and optoelectronics. Our first-principles calculations revealed that the Pca21 C₄N₃ monolayer exhibits a ferromagnetic ground state. Its band structure displays SGS-like characteristics, with the energy gap between the valence and conduction bands near the Fermi level in the spin-down channel much smaller than the one in the other spin channel. To enhance its SGS properties, we introduced electrons into the Pca21 C₄N₃ monolayer by adsorbing the CO gas molecule on its surface. Stable gas adsorption (CO@C₄N₃)

SUBMITTER: Zhao D 

PROVIDER: S-EPMC11243529 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature