Magneto-electronic, and optical properties of reduced layered hybrid Zn(C4H4N2)V4O10 complex: A DFT study

Optoelectronic response and half-magnetic behavior of layered organic-inorganic Zn(C4H4N2)V4O10 hybrid complex have been investigated using full-potential linearized augmented plane wave (FP-LAPW) method with spin-polarized density functional theory. The density of states (DOS) reveals the exchange splitting of doubly degenerate (e(g)) and triply degenerate (t(2g)) states. The t(2g) state is crossing the Fermi level which leads to 100% spin polarization of conduction electrons and confirms half-metallic nature near the Fermi level at equilibrium state with mBJ potential. Spin magnetic moments are associated with 3d orbitals of vanadium and zinc atoms which is the main contribution source to the overall magnetic moment of the complex. The band-gap accuracy is achieved with modified Becke-Johnson (mBJ) exchange potential. A band-gap of 3.81 eV is observed in the majority spin states with mBJ potential. In addition, the imaginary and real contributions of the dielectric function are also calculated. A maximum optical conductivity is achieved with mBJ potential. The present results confirm the half-metallic nature of the complex. The findings of the study endorse Zn(C4H4N2)V4O10 complex as a potential applicant for next-generation spintronic and optoelectronic devices.