SnO2 DOPED WITH Sc, Ti, V, Cr, AND Mn: AN INSIGHT INTO THE STRUCTURAL, ELECTRICAL, MAGNETIC AND OPTICAL PROPERTIES, USING THE GGA+U SCHEME

Spin-polarized simulations were conducted to investigate the structural, electrical, magnetic, and optical characteristics of transition metal doped SnO2 at the Sn-site, employing density functional theory. Utilizing the GGA+U scheme, the band gap obtained for SnO2 is in better agreement with the experimental value. The formation energy calculated for the doped systems varied with the atomic number of the dopants, with the lowest energy observed for Mn-doping, indicating its better stability. Doping led to a decrease in the band gap, potentially enhancing electrical performance, a phenomenon supported by both band structure and DOS plots. Ferromagnetism was observed for all dopants except Ti, with Mn-doping exhibiting the highest magnetic moment of 5.606 MB. The shifting of Fermi level (Ef) of Sc, V, Cr, and Mn-doped systems indicates n-type conductivity. This suggests that Sc-, V-, Cr-, and Mn-doped SnO2 systems are well-suited for perovskite solar cells, as the combination of charge between the light-absorbing layer and electron transport layer is significantly reduced under n-type conductivity.