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• W4328142670 endingPage "107449" @default.
• W4328142670 startingPage "107449" @default.
• W4328142670 abstract "Herein, we identified the ground state crystal structures of C3H3ZnxGe1-xI3 hybrid perovskite materials and investigated their optoelectronic properties for the first time using van der Waals correction, included ab initio calculations with hybrid functionals. The energy difference and formation energy calculations are done to perceive the information related to their structural phase transition and stability. Chemical bonding between the atomic constituents are found from charge density distribution, projected crystal orbital Hamiltonian population (pCOHP) and its integration (IpCOHP) results. Our electronic structure calculations predict the compositions with x = 0, 0.25, 0.5, 0.833 as indirect band gap materials and x = 0.667 and 1 as direct band gap materials. Our results also predict that the composition with x = 0.833 value belongs to the classification of intermediate band gap semiconductor. The effective mass of holes and electrons are calculated at valence and conduction band edges, respectively, to realize the transport property of carriers. The absorption coefficient calculations infer that composition with x = 0.667 shows better optical absorption property in the visible region compared to other compositions. The applicability of these materials towards solar cell device performance is explored by calculations of cell parameters and it is found that the power conversion efficiency is higher for the composition with higher Ge concentration than Zn. Specifically, low PCE values in the range of 8.66–17.32% corresponds to C3H3Zn0.833Ge0.167I3 and high PCE values in the range of 16.52–33.04% corresponds to C3H3Zn0.5Ge0.5I3." @default.
• W4328142670 created "2023-03-22" @default.
• W4328142670 creator A5006481450 @default.
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• W4328142670 date "2023-06-01" @default.
• W4328142670 modified "2023-10-16" @default.
• W4328142670 title "Discerning the crystal structure and engineering the optoelectronic properties through substitution of divalent cations (M= Zn, N = Ge) in C3H3MNI3 for solar cell applications" @default.
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• W4328142670 doi "https://doi.org/10.1016/j.mssp.2023.107449" @default.
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