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The molar mass of bismuth sulfide (Bi2S3) is 514 g/mol. Bismuth sulfide is an important semiconductor material. It is widely used for photoelectric converters and thermoelectric cooling processes.
Bismuth sulfide is a non-toxic n-type semiconductor. It has a favorable bandgap of 1.3 eV. In addition, it is an environmentally benign substance. Solubility in water is 2.5 X 10-12 g/L. Therefore, its potential application is quite wide.
Fe-doped Bi2S3 nanocrystals were synthesized by fusion method in a glass matrix. Their average diameter is 7-9 nm. TEM and AFM/MFM images were obtained to confirm the presence of Fe3+ ions in the sample.
The crystalline structure of the bulk of Bi2S3 is orthorhombic, with a unit cell of twenty atoms. The unit cell is occupied by two nonequivalent Bi sites and three S sites. Despite the large number of atoms, the unit cell has an indirect band gap of 1.17 eV. This is attributed to the valence band centered at G.
To understand how the presence of Fe affects the properties of Bi2S3 nanocrystals, a theoretical study was performed. For this, the density functional theory (DFT) was used. Several lattice parameters were optimized. The results showed that the volume of the Bi2S3 bulk decreased by 3.6% for the FeBi1 structure, while the volume decreased by 1.9% for the FeBi2 structure. However, the pseudo valency electron density calculated from the bulk and the bi1 site of the Bi2S3 molecule shows that the bulk of the material has little change in its pseudo valency charge.