Magnetic and Optoelectronic
Properties of Cobalt and
Iodine Doping in ZnSe Nanowires for Spintronic and Water-Splitting
Applications: A First-Principles Investigation
posted on 2025-02-05, 01:29authored byMuhammad
Sheraz Khan, Dan Luo, Bingsuo Zou
This study employs first-principles calculations to comprehensively
investigate the optoelectronic, magnetic, and photocatalytic properties
of ZnSe nanowires, with a focus on cobalt (Co) doping and iodine(I)
codoping. Our results show that the bandgap of ZnSe nanowires was
calculated to be 3.04 eV, which is diameter-dependent, exhibiting
a decreasing trend as the nanowire diameter increases. The introduction
of Co(II) induces spin polarization, resulting in a magnetic moment
of 3 μB. The iodine(I) codoping can change the ground
state of the Co-doped ZnSe nanowire from AFM to FM due to the exchange
coupling between electrons provided by Iodine and Co-d states. Optical analysis shows that Co doping introduces d–d transition bands in the range of 1.6–1.91
eV, while iodine codoping further produces mid-infrared and near-infrared
absorption bands, attributed to strong FM coupling. The correlation
of the spin–spin coupling and optical behavior revealed that
in FM-coupled systems both the d–d transition
peaks and the optical bandgap occur at lower energies compared to
those in AFM-coupled systems. Additionally, photocatalytic studies
reveal that both pure and Co-doped ZnSe nanowires exhibit suitable
band alignments for water splitting. Co-Iodine codoped ZnSe nanowires
show enhanced water adsorption and superior catalytic performance,
achieving a low oxygen evolution reaction (OER) overpotential of 0.55
V. These results highlight the dual functionality of Co-Iodine codoped
ZnSe nanowires in spin-based electronic devices and photocatalytic
applications, underscoring their versatility for advanced technological
applications.