Theoretical study of group III-V two-dimensional materials and heterostructures.

The remarkable electronic and mechanical properties of 2D graphene-like materials such as electron mobility, covalently in-plane bonded structures, weak out-of-plane interactions and high mechanical strength, make them attractive materials with potential industrial applications. The lack of graphene band gap limits its use in the manufacturing of electronic devices. The proposed project looks for new 2D materials beyond graphene, mainly those based on group IIIV materials. This is motivated by the successful application of group III-V three-dimensional semiconductors in the development of electronic devices. Density functional theory (DFT) has demonstrated to be a powerful tool to describe the structural, electronic and magnetic properties, as well as the dynamical and mechanical stability, of materials. Therefore, this research will be carried out using DFT. The dynamical and mechanical stability, as well as the structural, mechanical and electronic properties of twodimensional single-layer hexagonal structures in the (111) crystal plane of IIIAs-ZnS systems (III = B, Ga and In) will be first studied. Then, we will investigate if the graphene bandgap can be modulated by heterostructuring with 2D-GaAs. The bandgap of the GaAs-graphene heterostructure will be investigated by including van der Waals interaction and spin–orbit coupling (SOC). The effect of uniaxial stress along the c axis and different planar strain distributions will be studied. Later, in order to extend the study of 2D-GaAs for electronic applications, the stability, structural and electronic properties of two-dimensional (2D) hydrogenated GaAs with three possible geometries: chair, zigzag-line and boat configurations will be calculated. Finally, 2D materials with a large magnetic anisotropy energy (MAE) are important for both magnetoelectronics technology and spintronics applications, we will consider the magnetic anisotropy properties of single transition metal atom adsorbed on the 2D-GaAs system.

Keywords:MAGNETISM, 2D MATERIALS, ELECTRONIC STRUCTURE

Disciplines:Nanophysics and nanosystems, Surfaces, interfaces, 2D materials

Project type:Collaboration project