Evaluating optical parameters from electronic structure and crystal structure for binary (A~NB~(8-N)) and ternary (A ~NB~(2+N)C_2~(7-N)) tetrahedral semiconductors

摘要

In this paper, we present new empirical relations to evaluate opto-electronic properties such as refractive index (n), band gap (E _g) and optical electronegativity (Δχ) in terms of electronic structure of atoms (i.e. valence electrons) and crystal structure of materials (i.e. nearest-neighbor distance, d) for zinc blende (A ~(II)B~(VI) and A~(III)B~V) and chalcopyrites (A~IB~(III)C_2~(VI)) and A ~(II)B~(IV)C_2~V) structured solids. The refractive index (n), band gap (E_g) and optical electronegativity (Δχ) of these solids exhibit a linear relationship when plotted against the nearest-neighbor distance d (?), but fall on different straight lines according to the product of the valence electron of the compounds. We have applied the proposed relation on these solids and found a better agreement with the experimental data as compared to the values evaluated by earlier researchers.