Computational identification of efficient 2D Aluminium chalcogenides monolayers for optoelectronics and photocatalysts applications

Abstract The massive consumption of traditional fossil fuel like oil, coal and natural gas has led to serious environmental issues, which drove the search for cleaner renewable energy sources. One such option is photocatalytic water splitting that has attracted much attention as a viable process for the large scale production of hydrogen as a renewable fuel. Within this perspective, we methodically studied the structural, optoelectronic, and photocatalytic properties of two-dimensional aluminum monochalcogenide monolayers with the chemical formula AlX (X = O, S, Se, and Te) based on the framework of Density Functional Theory (DFT). All considered structures are full relaxed and their thermodynamic stabilities are confirmed by computing the phonon spectrum and Ab Initio Molecular Dynamics (AIMD) simulations. The electronic characteristics are also performed on the basis of both exchange correlation functional GGA-PBE and HSE06 in order to obtain the accurate electronic band gap. According to our calculations, all the four monolayers posses indirect band gaps ranging between 1.937 and 2.46 eV. Furthermore, based on desirable electronic band gaps, the optical performance features were further explored including complex refractive index, absorption coefficient and energy loss function by means of the complex dielectric function. It is found that all the four materials present a high absorption coefficient in the visible and Ultra-Violet regions. Finally, the band edge positions of our monolayers straddle the reduction potential of H 2 and the oxidation potential H 2 O . Also, it was found that the Gibbs free energy of 2D AlO monolayer is 0.02 eV at certain applied external electric field and very close to ideal catalysts which suggest that the AlO monolayer is better candidate for hydrogen production. Our findings demonstrate that AlX monolayers are suitable materials for optoelectronics and hydrogen production via photocatalytic water splitting.