Structural, electronic and magnetic properties of CrmSn and CrmSen nanoflakes: An ab-initio investigation

Abstract With the investigation of 2D monolayer, there is intensive study on ultra-small sized 1D nanomaterials such as nanoribbons , nanowires and nanoflakes etc. Here we have systematically elucidated the spin-dependent, shape and size dependent structural, electronic and magnetic properties of two transition metal dichalcogenide (TMD) nanoflakes namely: Cr m S n and Cr m Se n using density functional theory . Here we take the triangular and rhombic type configuration of nanoflakes. We found that the structural configuration becomes more stable as we increase the size of the nanoflakes. The HOMO-LUMO gaps increases with the increase in size of nanoflakes. The studied nanoflakes are magnetic semiconductor except two flakes Cr 12 S 20 and Cr 8 S 16 which are spin gapless semiconductors (SGS). So these efforts of nanoscaling helps us to engineer electronic devices at nanoscale . Also our spin dependent findings underscore the importance of TMDs nanoflakes for their future applications in spintronics , optoelectronics etc.