Theoretical analysis of the structural, electronic, optical and thermodynamic properties of trigonal and hexagonal Cs3Sb2I9 compound

Saadi Berri ()
Additional contact information
Saadi Berri: Laboratory for Developing New Materials and Their Characterizations

The European Physical Journal B: Condensed Matter and Complex Systems, 2020, vol. 93, issue 10, 1-12

Abstract: Abstract The structural, electronic, optical and thermodynamic properties of Cs3Sb2I9 compound with 0-D dimer form (hexagonal SP; P63∕mmc, no. 194) and the 2-D layered form (trigonal SP; P3m̄1, no. 164) phases have been investigated and reported using both FP-LAPW and PP-PW methods. Besides, the thermodynamic properties of the materials of interest have been studied using the quasi-harmonic Debye model accommodating the lattice vibrations effects. The obtained lattice parameters for dimer and layered phase reveal very good accord with experiment. The computed electronic band structures show that in the dimer phase the material of interest is an indirect band-gap (k–Γ) semiconductor, whereas it is a direct band-gap (Γ–Γ) in the layered phase. The semiconducting material Cs3Sb2I9 of interest was found to be stable against volume change of 0 to +14%. Moreover, the optical properties of the material in question are also examined and discussed. The effect of pressure and temperature on the studied properties is found to be highly effective in tuning some of the macroscopic properties of the compound in question. Graphical abstract

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2020
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/e2020-10143-1 Abstract (text/html)
Access to the full text of the articles in this series is restricted.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:93:y:2020:i:10:d:10.1140_epjb_e2020-10143-1

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/e2020-10143-1

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().