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Graphical abstract:

•Physical properties of novel ZnCrX2(X = S, Se, Te) have been investigated using DFT.•ZnCrX2(X = S, Se, Te) are indirect semiconductors with ionic bond character.•ZnCrTe2has higher optical conductivity 7.5 K for low energy photons.•ZnCrTe2lower energy loss in the visible range of the solar spectrum.•ZnCrTe2is an ideal thermoelectric material due to its maximum ZT up to 200 K.

First-principles calculations are employed to investigate the structural, electronic, magnetic, thermoelectric, and electrochemical characteristics of Nickel-rich layered cathodes by substitution of Zn and Cr such as LiNi1−x−yZnyCrxO2(with x = 0.00, 0.16 and 0.32, y = 0.00 and 0.16). The structure of pure LiNiO2and substituted are organized in a trigonal arrangement inside the P3m1 space group. Using PBE-GGA approximation, the spin-polarized calculation of pure LiNiO2in a spin-down channel exhibits a band gap of 0.48 eV. Whereas, Zn and Cr substitution results in the band gap reduction to zero, and metallic behavior is observed. Electronic charge density calculation Ni(Zn, Cr)-O reveals covalent bonding. In electrochemical investigation, by the increasing substitution concentration of Zn and Cr in LiNi1−x−yZnyCrxO2significant improvements are observed at 4.65–3.89 V potential with a good theoretical discharge capacity of 48–246 mAhg−1. The exchange constants N∘αand N∘βdemonstrate negative values that validate the ferromagnetic nature of substituted material. The thermoelectric parameters have been determined using the BoltzTraP code and the highest ZT value of 0.35 is obtained for LiNi0.52Zn0.16Cr0.32O2. These results offer a new perspective on the potential of doping techniques for Nickel-rich cathode materials, providing helpful insight for the development of high-performance cathodes for Lithium-ion battery applications.