Optical properties of triangular nanoflakes of CrmSen

With the advancement of two-dimensional monolayer, intensive study has been done on one-dimensional and zero-dimensional nanomaterials such as nanoribbons, nanowires and nanoflakes, nanotubes etc. Here we have systematically explored the size, shape and spin resolved optical properties of two types of triangular nanoflakes (T1 and T2) of CrmSen using density functional theory calculations. Smaller sized nanoflakes (SSN) show more distortions in structure as compared to large one that lead to edge effects and hence magnetic moment (µ). The value of magnetic moment is more for triangular nanoflakes T1 in comparison to T2. The HOMO-LUMO gap is more for down spin channel leading to blue shift in the first absorption peak in comparison to up spin. Also, spin up nanoflakes absorption takes place in infra-red region while for spin down; absorption is in visible region (1.65–3.27 eV). Thus, due to their interesting radiation absorption properties in different regions, these nanoflakes could be a rather good candidate material for electro-optical applications.