Abstract
Using an approach based on the density functional theory, the electronic, polarization, structural, and optical properties of Co, Cr and Mn doped ZnSnO3 were studied. The analysis of the structural properties shows that the introduction of magnetic ions produces antiparallel magnetic states and reduces the band gap as compared with the gap of pristine ZnSnO3. Additionally, the results reveal the persistence of polarization after doping, reaching a maximum polarization value of 44.94 μC/cm2 for 12.5 % Co-doped ZnSnO3. These results highlight the importance of ZnSnO3 as a candidate material for solar energy harvesting, by combining a reduced gap and significant spontaneous polarization.
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