Abstract
The effect of iodine content in I-x (As20Se80)(100-x) where x=0, 4, 8, 12, and 16 atomic % was studied both theoretically and experimentally. The calculated mean coordination number, cohesion energy, mean overall bonding energy, and band gap decrease with iodine content. This is correlated to the decrease of crosslinking by progressive incorporation of iodine. The impact of increasing iodine content on optical properties was studied through the analysis of a single reflection spectrum using Minkov's method. The experimentally evaluated band gap decreases from 1.7 eV to 1.41 eV in good agreement with the different estimations based on Manca's relation. The Urbach energy, related to the structural disorder, increases with the incorporation of iodine. From the measured refraction index, one deduces that the single oscillator energy decreases with iodine content while its dispersion energy increases. The nonlinear optical properties increase substantially with the incorporation of the more polarizable iodine atom.