Two-dimensional Lorandite with high-efficiency photocatalytic water splitting: Insights from ab initio calculations

Photocatalytic water splitting (PWS) plays a crucial role in clean energy generation and environmental protection. In this study, we identified that single-layer Lorandite (TlAsS2) can be experimentally synthesized due to its low cleavage energy (0.33 J/m(2)) and high stability. Notably, TlAsS2 possesses suitable electronegativity (5.06 eV) and a band gap of 2.56 eV, making it a viable candidate for PWS devices. Additionally, single-layer exhibits an electron mobility of 209.83-600.14 cm(2)/Vs, much higher than the hole mobility of 42.07-52.02 cm(2)/Vs. Also, it demonstrates a strong absorption coefficient (similar to 10(5) cm(-1)), effectively covering both visible and ultraviolet light, resulting in a desirable light absorption efficiency of 39 %. In conclusion, single-layer TlAsS2 is a highly promising candidate for optoelectronic and PWS applications due to its favorable electronic properties, light absorption capabilities and overall PWS efficiency.