First-principles study of AlGaSi 2 X 6 (X = S, Se, Te) monolayers: structural, electronic, transport and photocatalytic properties

Key Points

• This research aims to examine the structural and electronic properties of quaternary AlGaSi2X6 monolayers for potential use in photocatalysis and nanoelectronics.
• Density functional theory calculations were performed to derive structural and electronic properties.
• Investigations focused on monolayers of AlGaSi2X6 with X being S, Se, and Te.
• AlGaSi2S6, AlGaSi2Se6, and AlGaSi2Te6 exhibit promising properties for photocatalytic applications.
• The electronic structure analysis reveals their potential as two-dimensional semiconductors.