Electronic and mechanical properties of two-dimensional hybridized CuO–FeO superlattice: A first principles study

Abstract Two-dimensional (2D) materials have attracted considerable interests due to their outstanding electromechanical and optoelectronic properties. Although extensive efforts have been made on exploring novel 2D materials and their properties, individual constituent can hardly offer all required properties for practical applications in nano-electronics. Lateral hetero-superlattices consisting of distinct 2D crystals can provide an effective strategy to integrate the superiority of each individual constituent. In this work, we propose two types of novel lateral hetero-superlattices constructed by alternating aligned CuO and FeO lattices. We intend to report their structural, mechanical, electronic and spin properties by means of density functional theory based calculations. It is found that the lattice parameters of both CuO and FeO monolayers depend on the spin alignments in Cu and Fe atoms. CuO–FeO lateral superlattices and their constituents show anisotropic mechanical properties. The structural stability and boundary stress are further evaluated and analyzed. Moreover, the finite indirect electronic band gaps are found for the proposed superlattices. The results of this work may provide some insights to design spintronics based on the proposed hetero-superlattices.