An investigation on the stability, electronic, and optical properties of new MoSO–WSO lateral heterostructures

Abstract

The successful synthesis of two-dimensional (2D) lateral heterostructures has created new promising architecture design in materials science and device physics. However, this materials group has received much less attention in comparison with the vertical heterostructures. Therefore, efforts should be made in order to explore more lateral heterostructures for practical applications. In this work, novel lateral heterostructures formed from MoSO and WSO monolayers are investigated. The AIMD simulations and phonon dispersion curves indicate their good stability once formed. Calculations assert their indirect gap semiconductor character, whose band gap is found between those of the pristine monolayers. The chemical bonds are predominantly ionic as results of the charge transfer from Mo-W atoms to S-O atoms, demonstrated by the electron localization function and Bader charge analysis. Nevertheless, the electronic hybridization may suggest also significant covalent character. The studied 2D materials exhibit good absorption properties with a wide absorption band spreading from visible regime to ultraviolet regime and large absorption coefficient of the order of 105/cm. Finally, the effects of different balanced and unbalanced numbers of building blocks on the formation process and electronic structure are also examined. Results presented herein may introduce new alternatives for the lateral heterostructures based on graphene and transition metal dichalcogenides, which may find potential applications in optoelectronic devices.