Akademik Veri Yönetim Sistemi
Journal of Physics and Chemistry of Solids, cilt.217, 2026 (SCI-Expanded, Scopus)
We report a density functional theory (DFT) study of two-dimensional (2D) Al2S2, Al2Se2, and Al2Te2 monolayers, focusing on their electronic, optical, and mechanical properties for photocatalytic water splitting. All three monolayers are confirmed to be stable indirect bandgap semiconductors, with band gaps decreasing systematically from 3.77 eV (Al2S2) to 3.02 eV (Al2Te2) upon chalcogen substitution. Their conduction and valence bands straddle the redox potentials for hydrogen and oxygen evolution at pH = 7, satisfying thermodynamic requirements for overall water splitting. However, despite high ultraviolet absorption coefficients (∼2.0 × 105 cm−1), the materials remain largely transparent in the visible spectrum, limiting their standalone solar photocatalytic utility. Mechanical analysis reveals isotropic elastic stability, with Al2S2 exhibiting brittle behavior (B/G < 1.75, ν < 0.26), while Al2Se2 and Al2Te2 are ductile. These findings highlight their promise for UV-driven photocatalysis, tandem heterostructure integration, and ultraviolet optoelectronics, with tunable mechanical properties enabling potential applications in flexible devices.