Last modified: 2018-07-25
Abstract
We have investigated the structural and electronic properties of AgCl and AgBr binary compounds, their ternaries AgClxBr1-x and superlattices (AgCl)n/(AgBr)n for specific cases of x=0.25, 0.5 and 0.75 and n=1, 2, and 3 by using first principles with full potential linear muffin-tin orbital (FP-LMTO) method, in the framework of the density functional theory (DFT) within the local density approximation (LDA). The ground-state properties are determined in the cubic phase Rocksalt and zinc-blend for comparison.
Calculation of the electronic properties in the Rocksalt (B1) phase shows that ternaries have a semiconductor behavior with an indirect band gap while the superlattices have a metallic behavior.
In the Zinc-blend (B3) phase, results show that our superlattices exhibit a semiconductor behavior with a direct gap for the three configurations mentioned above.