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Structural, electronic and optical properties of the anhydrous orthorhombic 2C14H12Br2S3Bis (2-Bromobenzyl) trisulfide crystals
- Source :
- Journal of Materials Research and Technology; 20220101, Issue: Preprints
- Publication Year :
- 2022
-
Abstract
- The C14H12Br2S3molecule has twofold imposed crystallographic symmetry in the solid state. 2C14H12Br2S3Bis (2-Bromobenzyl) trisulfide in the orthorhombic structure with space group P21212 is described and compared with other similar compounds. The structural, electronic, and optical properties of the anhydrous orthorhombic 2C14H12Br2S3Bis (2-Bromobenzyl) trisulfide crystals were treated within LDA/CA-PZ, GGA/PBE and GGA/PW91 approaches. The lattice parameters calculated with LDA/CA-PZ (a= 12.651 Å, b= 12.881 Å and c= 4.992 Å) are in better agreement with experimental values, where the error is 0.90 %, 1.14 %, and 4.79 % for a cutoff energy 240 eV. This calculation shows the usual trends, where the GGA/PBE and GGA/PW91 functional overestimate the lattice constant, unlike the LDA/CA-PZ. The C14H12Br2S3molecule has a large indirect band gap Z→Γ of 3.4498 eV and 3.5319 eV computed within LDA/CA-PZ and GGA/PBE approaches. The hybridization in the upper valence band between S: p, B: p and C: p, translates their covalent bonding. The Mulliken population charges show the zwitterionic state of the C14H12Br2S3molecule.
Details
- Language :
- English
- ISSN :
- 22387854
- Issue :
- Preprints
- Database :
- Supplemental Index
- Journal :
- Journal of Materials Research and Technology
- Publication Type :
- Periodical
- Accession number :
- ejs58982275
- Full Text :
- https://doi.org/10.1016/j.jmrt.2022.02.065