Abstract
The highly accurate full-potential linearized augmented plane wave plus local orbital method is employed to calculate the structural, electronic and transport properties of HgIn2S4 and ZnIn2S4. For ZnIn2S4, the calculated In—S bond length is in good agreement with the experimental data. Bulk moduli results suggest that ZnIn2S4 can afford more compressional effects than HgIn2S4. The present study confirms that both HgIn2S4 and ZnIn2S4 are indirect band gap materials with band gap values of 0.705 eV and 1.533 eV respectively. The localized region existing in the most bottom valance band of both materials splits into states by 1 eV energy difference under the spin orbital coupling effect. Contour plots of charge density predict that chemical bonding in these compounds is a mixture of ionic and covalent characteristics. Effective mass results reveal that mobility of charge carriers in ZnIn2S4 is greater than that in HgIn2S4.
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