Comprehensive electrical characterization and theoretical analysis of Mn and As doped β-FeSi2 through DFT: A promise to rectification and photovoltaic applications

Abstract

The effects of Mn and As doping in β-FeSi2 have been studied by theoretical simulations and electrical characterizations by analyzing Hall parameters within the temperature range of 20–300 K using mobility and the dual band model. The Hall resistivity ρ of doped samples increases linearly from a negative to a positive magnetic field (B), demonstrating the normal Hall effect at room temperature. High temperature Hall concentration increases significantly with the gradual increase in both Mn and As doping due to more and more ionization of the deep donor level. High temperature activation energies of Mn doped β-FeSi2 are considerably greater than that of low temperature energies, which demonstrates clear evidence of the dual band model. From density functional theory calculations, the origin of the dual band model has been validated from the electronic structure of β-FeSi2. Both density of states and charge transfer to the system upon doping have been investigated through the density functional theory, which demonstrates the Mn and As doped systems to be p-type and n-type, respectively. Both Mn and As doped β-FeSi2 exhibit p-type and n-type conductivities for spin down and spin up channels, respectively, in the presence of an external magnetic field, which will encourage its applications in novel spintronic devices. In addition, a β-FeSi2 based homo-junction diode fabricated from the Mn and As doped β-FeSi2 exhibits a cut-in voltage of 0.82 V, a reverse breakdown voltage of −10 V, and an ideality factor of 3.87. Thus, doped β-FeSi2 will be very much useful for fabricating an efficient and cost-effective solar cell if fabricated physically.