The full-potential linearized augmented plane wave (FP-LAPW) method was used for the calculation of the structural, nuclear magnetic resonance (NMR), optoelectronic, and thermoelectric properties of AgMCHN (M = Cl, Br, and I) compounds. The calculated wide band gap of AgMCHN (M = Cl, Br, and I) metal organic molecules with the density of states approach were 3.32, 3.29, and 3.10 eV, respectively. The NMR parameters are calculated for the Ag, Cl, Br, I, C, N, O, and H elements. It is found that by decreasing bandgap, the isotropic NMR chemical shielding values of Cl, Br, and I elements increase. The strong hybridization of Ag-4d, Cl-3p, Br-4p, and I-5p states are observed at the top of the valence band. The birefringence and anisotropic properties are observed in the optical spectra with high plasmon energies, and the figure of merit, ZT, of 0.98 for AgCl(CHN) compound is found at 300 K. Hence, these compounds are attractive flexible metal organic molecules for optoelectronic and transport applications.
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