Negar Karpourazar - Electrical and computer Engineering University of Tehran Tehran, Iran
Forough Shobeyrian - Electrical and computer Engineering University of Tehran Tehran, Iran
Mohammad Sadegh Hojati Saeedi - Electrical and computer Engineering University of Tehran Tehran, Iran
Fazel Shojaei - Department of Chemistry Persian Gulf University Boushehr, Iran
Mahdi Pourfath - Electrical and computer Engineering University of Tehran Tehran, Iran

Photocatalytic water splitting is an excellent technology to solve environmental pollution, energy crisis and provide renewable and clean energy. Two dimensional (۲D) semiconductors have recently considered as promising components to improve the efficiency in the photocatalytic activities. In this work, by employing systematic density functional theory (DFT) calculations, a novel ۲D Pt۲Si۲X۲ (X= S, Se, Te) monolayers were studied as promising candidates for water splitting. The predicted ۲D monolayers exhibit good mechanical stability. Notably, they are semiconductors with indirect band gaps of ۱.۹۲۱ eV for Pt۲Ge۲S۲, ۱.۸۵۹ eV for Pt۲Ge۲Se۲, and ۱.۵۸۲ eV for Pt۲Ge۲Te۲. Comprehensive investigations indicate that these materials exhibit suitable bandgap and band edge potentials for water oxidation in various solvent environments. These ۲D semiconductors would provide a novel avenue to achieve the photocatalyst for overall water splitting without using sacrificial reagents or cocatalyst.

Artificial photosynthesis, Oxygen evolution reaction, Solar energy conversion, Water splitting, ۲D semiconductors