Structures, stabilities, optoelectronic and photocatalytic properties of Janus aluminium mono-chalcogenides Al(Ga, In)STe monolayers

Abstract

Computational design of new two-dimensional materials constitutes an effective and promising approach in the development and exploration of a wide range of emerging applications such as optoelectronics, photocatalysis, energy storage, and conversion. Within the framework of this work, we systematically investigated for the first time, the structural, stability, optoelectronic, and pho-tocatalytic properties of new predicted Al(Ga, In)STe monolayers derived from Janus Aluminium mono-chalcogenides through Density Functional Theory and Ab-Initio molecular dynamic simulations. After a full optimization of both struc-tures, their dynamics and thermal stability was confirmed through the calculations of phonon spectrum and ab-initio molecular dynamics at a chosen temperature, respectively. Subsequently, the electronic and optical properties were explored and findings revealed that both monolayers exhibit a semiconducting characteristic with a direct and indirect electronic band gap of about 2.23 and 2.69 eV using HSE06 hybrid functional for AlGaSTe and AlInSTe monolayers, re-spectively. Furthermore, the optical absorption indicates a strong absorption of light in the range between 3 and 18 eV. More noticeably, Both Janus monolayers considered exhibiting a promising optical absorption in the visible wavelength region with an absorption coefficient greater than 10⁵ cm⁻¹. In addition, the photocatalytic properties of these structures were investigated by plotting the band edge positions straddle the reduction potential of H₂ and the oxidation potential H₂O. Based on our results, we conclude that both monolayers offer good thermodynamic stability allowing them to be processed experimentally and can be used as very appropriate candidates for optoelectronics and photocatalytic applications.