The structural, electronic and optical properties of nickel disulfide (NiS2) and iron (Fe)-doped NiS2 were computed by using first-principles calculations through the density functional theory (DFT) method. The Fe was used as a dopant element to understand the behavior and the key mechanism of Fe-doped NiS2 as a counter electrode in dye-sensitized solar cells (DSSC). The results indicated that the structural properties of the NiS2 as the cubic crystal structure with the space group Pa3 (205) (pyrite structure type) agree with experimental data. The density of states (DOS) of NiS2 and Fe-doped NiS2 shows a gapless bandgap due to Mott insulator behavior. As for optical properties, the optical absorption of NiS2 is shifted towards the infrared (IR) region when doping with Fe while the conductivity of Fe-doped NiS2 is slightly higher in conductivity. These optical properties show that Fe-doped NiS2 is good for photocatalytic activity and may provide an excellent electron charge transfer for a counter electrode in DSSC
Works are centered on exploring lead-free ferroelectric materials that have a comparable unique ns2 solitary pair electrons with Pb (II), for example, Sn (II) using the first-principles study. All counts were performed dependent on Density Functional Theory (DFT) that has been executed in CASTEP. GGA-PBE displays the most exact qualities for cross-section parameters concerning exploratory qualities for both cubic PbTiO3. In the interim, GGA-PBEsol functional is exact for tetragonal PTO. The electronic band structure and density of states show the presence of hybridizations between anion O 2p and cation Pb 6s/Sn 5s unique solitary pair in tetragonal PTO and SnTO stage.
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