Abstract
The impact of the addition of antimony sulfide (Sb2S3) to (0.9GeS2-0.1CdS)100-x(Sb2S3)x chalcogenide glasses (20 ≤ x ≤ 80 at. %) was theoretically investigated. The molar volume and excess volume increased whereas the packing density and compactness decreased. The average coordination number and crosslinking density decreased while the lone pair electrons and floppy modes increased. Furthermore, the cohesive energy, overall mean bond energy and average heat of atomization decreased. Theoretical estimations of the optical band gap were presented. The results showed that adding Sb2S3 content from 20 to 80 % leads to decrease the band gap from 2.143 to 1.563 eV. Therefore, the compositions could be suitable for visible and near infrared technologies. The conduction band and valence band edges were also determined. They were found to shift towards each other with adding Sb2S3 content, which explain the band gap decrease. In addition, we theoretically estimated the glass transition temperature which showed a linear decrease owing the decrement of overall mean bond energy.