Abstract
We report the synthesis of black-colored crystals and a polycrystalline phase of BaSb2Se4 by high-temperature reaction of elements at 1173 K and 973 K, respectively. The X-ray diffraction studies show that it crystallizes in the monoclinic P21/c space group, and the structure is composed of one-dimensional stripes of ∞1[Sb2Se4]2− that are separated by the Ba2+ cations. The optical absorption study reveals the semiconducting nature (Eg = 1.3(1) eV) of the polycrystalline BaSb2Se4 sample. A thermal conductivity (κ) study shows a gradual decrease of the κ-value from ∼0.39 W/mK to ∼0.29 W/mK on heating the polycrystalline sample from 300 K to 773 K. The DFT study of the electronic structure of BaSb2Se4 shows that the bandgap is indirect with a magnitude in the range of ∼1.0–1.6 eV depending on the choice of XC functional. The COHP analysis has been performed to investigate the relative strengths of chemical bonding between pertinent atoms in the BaSb2Se4 structure.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call