Structural and electronic properties of amorphous silicon and germanium monolayers and nanotubes: A DFT investigation

Resumo

HIGHLIGHTS • Monolayer amorphous carbon (MAC) introduces a material with unique optoelectronic properties. • Cohesion energy values for MASi and MAGe range from −8.41 to −7.49 eV/atom. • Their electronic behavior varies from metallic to small band gap semiconductors. • Frontier orbitals analysis revealed similar electronic localization for LUCO and HOCO. • The corresponding MAC-like versions we propose are within our present synthetic capabilities. ARTICLE INFO

CHEMICAL PHYSICS LETTERS, 2024 · Fator de impacto 2,9.

DOI 10.1016/j.cplett.2024.141647