Abstract
The charge transport and optoelectronic nature of semiconductor materials are important to understand their potential use in numerous semiconductor device applications. Here, diverse functional properties of Schiff base Ni(II), Cu(II) and Zn(II) complexes at molecular and solid-state bulk scales have been explored. The effect of metal substitution in Schiff based complexes has been studied at bulk level with respect to optoelectronic properties, and at isolated molecular level (frontier molecular orbitals, electron affinity, ionization potential, reorganization energy, and transfer integrals). The Zn+2 metal substitution in place of Ni+2 or Cu+2 lead to decrease the electron and hole reorganization energy values ultimately boost the hole intrinsic mobility two times higher magnitude while one and four times higher magnitude electron intrinsic mobility for Zn-comple×3 than Ni-complex1, and Cu-complex2, respectively. The effect of –COOH, –CN and –NO2 on the frontier molecular orbitals, energy gap, reorganization energy, ionization potential, and electron affinity has been explored on isolated molecules of Ni-complex1, Cu-complex2 and Zn-complex3 as well. The intrinsic mobility and electro-optical properties explored that Ni-complex1, Cu-complex2 and Zn-complex3 as well as their derivatives would be proficient contenders for semiconductor and optoelectronic devices applications.
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