First-principles study of Ga₂Ge₂S₃Se₃ monolayer: a promising photocatalyst for water splitting.

ABSTRACT: Recently, the quaternary Janus monolayers with the formula A₂B₂X₃Y₃ have been shown to be promising candidates for optoelectronic applications, especially in the photocatalytic water splitting reaction. Therefore, first-principles calculations were employed to investigate the photocatalytic properties of Ga₂Ge₂X₃Y₃ (X and Y represent S, Se or Te atoms) monolayers. The Ga₂Ge₂S₃Se₃ and Ga₂Ge₂Se₃Te₃ monolayers exhibit dynamic and thermal stability, supported by high cohesive energies (3.78-4.20 eV) and positive phonon dispersion. With a moderate Young's modulus (50.02-65.31 N m^-1) and high Poisson's ratio (0.

SUBMITTER: Trung PD 

PROVIDER: S-EPMC11912146 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature