Iron-doped bismuth sulphide (Bi2−xFexS3) nanocrystals have been successfully synthesized in a glass matrix using the fusion method. Transmission electron microscopy images and energy dispersive spectroscopy data clearly show that nanocrystals are formed with an average diameter of 7–9 nm, depending on the thermic treatment time, and contain Fe in their chemical composition. Magnetic force microscopy measurements show magnetic phase contrast patterns, providing further evidence of Fe incorporation in the nanocrystal structure. The electron paramagnetic resonance spectra displayed Fe3+ typical characteristics, with spin of 5/2 in the 3d5 electronic state, thereby confirming the expected trivalent state of Fe ions in the Bi2S3 host structure. Results from the spin polarized density functional theory simulations, for the bulk Fe-doped Bi2S3 counterpart, corroborate the experimental fact that the volume of the unit cell decreases with Fe substitutionally doping at Bi1 and Bi2 sites. The Bader charge analysis indicated a pseudo valency charge of 1.322|e| on FeBi1 and 1.306|e| on FeBi2 ions, and a spin contribution for the magnetic moment of 5.0 µB per unit cell containing one Fe atom. Electronic band structures showed that the (indirect) band gap changes from 1.17 eV for Bi2S3 bulk to 0.71 eV (0.74 eV) for Bi2S3:FeBi1 (Bi2S3:FeBi2). These results are compatible with the 3d5 high-spin state of Fe3+, and are in agreement with the experimental results, within the density functional theory accuracy.
Structural and magnetic property change for different Mn concentrations in diluted magnetic semiconductor Sb 2−x Mn x S 3 nanocrystals grown in a glass host matrix were investigated. Transmission electron microscopy images and energy dispersive X-ray analyses and Raman spectra with the modified model confirm the size and composition of nanocrystals. Electron paramagnetic resonance shows six hyperfine lines of the electron states, which are attributed to the interaction between the electron spin (S = 5/ 2) and the nuclear spin (I = 5/2) of Mn 2+ ions (3d 5 ) located in the crystal field of Sb 2 S 3 semiconductor. Also, a change in Mn−Mn interactions is observed as Mn concentration increases. The blueshift of the Raman band around 188 cm −1 with increasing Mn concentration gives strong indications of the substitution of Mn 2+ ions for Sb 3+ ions in the crystalline structure of Sb 2 S 3 . In addition, the band around 217 cm −1 remains constant for Mn concentrations of 0.00−0.10. However, for x = 0.20, a displacement of 210 cm −1 occurs, which indicates an interstitial incorporation of Mn ions in the Sb 2 S 3 structure at high Mn concentrations. A Raman high-frequency "shoulder" mode at 339 cm −1 is observed. Therefore, in this work, Sb 2−x Mn x S 3 nanocrystals were grown successfully.
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