First principle study of electronic properties of Fe-doped SnO2 nanoparticles

We have performed ab-initio calculations of structural and electronic properties of pure and 6% Fe-doped SnO2 nanoparticles which have been calculated and analyzed by using DFT (density functional theory) within the frame work of WEIN2K. Unit cell structures of both undoped and doped SnO2 shows tetragonal geometry; while the partial density of states (PDOS) and total density of states (TDOS) reveals that pristine SnO2 exhibits non-magnetic behavior and the TM (transition metal) doped SnO2 shows asymmetrical distribution of spins which includes the localized moments of Fe-3d orbitals. Also, the energy band gap decreases from 2.45eV to 1.2eV due to addition of few % of Fe within SnO2.We have performed ab-initio calculations of structural and electronic properties of pure and 6% Fe-doped SnO2 nanoparticles which have been calculated and analyzed by using DFT (density functional theory) within the frame work of WEIN2K. Unit cell structures of both undoped and doped SnO2 shows tetragonal geometry; while the partial density of states (PDOS) and total density of states (TDOS) reveals that pristine SnO2 exhibits non-magnetic behavior and the TM (transition metal) doped SnO2 shows asymmetrical distribution of spins which includes the localized moments of Fe-3d orbitals. Also, the energy band gap decreases from 2.45eV to 1.2eV due to addition of few % of Fe within SnO2.