2D Structures of III-VI Materials in Non-Hexagonal Symmetry

JIMENA A. OLMOS ASAR; CEDRIC ROCHA LEÃO; ADALBERTO FAZZIO

Trieste

Congreso; Total Energy and Force Methods; 2017

ICTP

Since the discovery of graphene and its unique electronic and mechanical properties, two-dimensional (2D) materials have been extensively investigated with technological purposes, specially for applications in nanoelectronics. Aditionaly, the combination of different 2D materialsby stacking them through van der Waals interactions opens infinite possibilities. Due to the weak bonds, individual properties of each layer are robust against the ensemble, and the whole structure merges the characteristics of the compounds. In this work we investigate, using first-principles calculations, the band properties of different 2D materials. We start from layered structures of binary III-VI materials isolated from the bulk phase, studying their thermodynamic stability and electronic properties. The effect of doping with different elements has also been taken into account. Finally, we study the van der Waals heterostructures composed by multiple layered III-VI materials, and single layered III-VI materials stacked on graphene, investigating their electronic properties and interface characteristics. Most of the reported heterostructures of this kind have hexagonal symmetry. In our case, the symmetry is more complex, leading to particular structural and electronic properties.