Electronic, mechanical, optical and photocatalytic properties of two-dimensional Janus XGaInY (X, Y ;= S, Se and Te) monolayers

Abstract

Janus monolayers with breaking out-of-plane structural symmetries and spontaneous electric polarizations offer new possibilities in the field of two-dimensional materials. Due to the depletion of fossil fuels and serious environmental problems, there has been a growing interest in the conversion of water and solar energy into H₂ fuels in recent years. In this research, Janus XGaInY (X, Y = S, Se and Te) monolayers are predicted as promising solar-water-splitting photocatalysts. Based on first-principles calculations, the electronic, mechanical, optical and photocatalytic properties of Janus XGaInY (X, Y = S, Se and Te) monolayers are investigated. These Janus monolayers are structurally stable semiconductors with indirect bandgaps, except for SGaInSe, SGaInTe, TeGaInS and SeGaInTe. Their energy bandgaps extend from 0.74 to 2.66 eV at a hybrid density functional level, which is crucial for broadband photoresponses. Moreover, these Janus monolayers not only show strong light absorption coefficients greater than 10⁴ cm⁻¹ in the visible and ultraviolet regions but possess suitable band edge positions for water splitting. Our findings reveal that these Janus monolayers have a potential for application in the fields of optoelectronic and photocatalysis.