First principles study on structural and electronic properties of Li, Na and K - Intercalated zinc phthalocyanine

Abstract

Recently, alkali metals doped zinc phthalocyanine (ZnPc) was found to be an effective method for tuning electronic properties of ZnPc. In this research, the effect of alkali metal atoms (Li, Na, and K) intercalation on structural and electronic properties of ZnPc in β structure was investigated by first principles calculations based on density function theory (DFT). The generalized gradient approximation (GGA) is used to describe the exchange-correlation with the projector-augmented wave (PAW) method. The calculated lattice constants, bond lengths and bond angles of pristine ZnPc are in good agreement with other calculations and experimental data. The calculated band gap energy of pristine ZnPc is found to be 1.327 eV. The lattice constants, molecular arrangement, bond lengths and bond angles are sensitive to intercalating alkali metal atoms. It was found that intercalating alkali metal atoms induce significant changes in the band gap energy of ZnPc. The changes in band gap energy with intercalating alkali metal atoms are discussed.