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On the Correlations of Some Useful Physical Parameters for Some Ternary and Multinary Defect Chalcopyrites Including Their Mixed Versions
Shruti Dutta Roy

A correlation of the lowest energy band gap with the average principal quantum number, molecular weight and anion displacement parameter has been reported here for the first time, for defect ternary and quaternary chalcopyrites and their mixed versions. This in turn further helps in estimating the band gap, which is a key and useful parameter for various optoelectronic device designs. And these results have been compared with the available experimental values and the agreement is encouraging. Finally, following the quantum dielectric theory of Phillips and Van Vechten, I report my study on the effective charges of these compounds, which will be very much helpful for explaining the complex dielectric behaviour of these crystals.

Keywords: Defect chalcopyrites, mixed crystals, band gap, quantum number, effective charge.

PACS numbers: 42.70 Mp, 83.80 Pc, 85.60 Bt

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