Magnetism in CZTS by Substitutional Defects: A DFT Study

In this study, we have explored the possibility of inducing magnetism in Cu 2 ZnSnS 4 (CZTS), which is a promising earth-abundant and nontoxic absorbent material. Although CZTS has been widely investigated for photovoltaic applications, achieving magnetism by doping CZTS can pave the way for novel applications. Spin polarized density functional theory has been used to explore the magnetic properties of doped CZTS. To create extrinsic defects, we substitute one Zn cation with Fe, Ni, Co, Cr and Mn cations. Our magnetic properties results show that Fe Zn 0 , Fe Zn −1 and Co Zn 0 induce magnetization in CZTS with significant magnetic moment. Additionally, Ni and Co defects result in magnetic character with different magnetic moments depending on defect charge states, indicating that they are good candidates for obtaining magnetic character in CZTS. Thus, our study shows that CZTS substitutional defects can be used to attain magnetic character in CZTS, which opens doors to potential applications in spintronics.