scholarly journals First-Principles Studies on Structural, Electronic and Optical Properties of Fe-doped Nis2 Counter Electrode for Dye-Sensitized Solar Cells using Dft+U

2020 ◽  
Vol 17 (2) ◽  
pp. 81
Author(s):  
Nur Aisyah Ab Malik Marwan ◽  
Nurakma Natasya Md Jahangir Alam ◽  
Mohd Hazrie Samat ◽  
Muhammad Zamir Mohyedin ◽  
Nur Hafiz Hussin ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
First Principles ◽  
Density Functional ◽  
Counter Electrode ◽  
Dye Sensitized Solar Cells ◽  
Dft Method ◽  
Electronic And Optical Properties ◽  
Dye Sensitized ◽  
Sensitized Solar Cells

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

Structural, Electronic and Optical Properties of Nd-Doped Anatase TiO2 for Dye-Sensitized Solar Cells from Density Functional Theory

2016 ◽  
Vol 846 ◽  
pp. 726-733
Author(s):  
Mohd Hazrie Samat ◽  
N.H. Hussin ◽  
Mohamad Fariz Mohamad Taib ◽  
M.K. Yaakob ◽  
Noor Syafiqah Samsi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Dye Sensitized ◽  
Sensitized Solar Cells

The structural, electronic and optical properties of pure and neodymium (Nd) doped anatase titanium dioxide (TiO2)are investigated via first-principles calculations within density functional theory (DFT) approach. The band gap reduces to ~0.398 eV when Ti4+ is substituted with Nd3+ in TiO2 crystal structure. The presence of Nd 4f states in the conduction band of TiO2 clarifies the reducing of the band gap. The dielectric constant and refractive index of Nd-doped TiO2 increase compare to pure TiO2. Nd-doped TiO2 able to enhance light absorption to longer wavelength spectrum. The first-principles results obtained satisfy the criteria for Nd-doped TiO2 to become feasible photoanode material in dye-sensitized solar cell (DSSC) device.

First-principles study on XV2S4 (X = Ni, Cr, and Mo) counter electrode for dye-sensitized solar cells

2020 ◽  
Vol 3 (2) ◽  
pp. 125-131
Author(s):  
Mohd Hazrie Samat ◽  
Mohamad Fariz Mohamad Taib ◽  
Oskar Hasdinor Hassan ◽  
Muhd Zu Azhan Yahya ◽  
Ab Malik Marwan Ali
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Counter Electrode ◽  
Dye Sensitized Solar Cells ◽  
Dye Sensitized ◽  
First Principles Study ◽  
Sensitized Solar Cells

First-Principles Study on Structural, Electronic and Optical Properties of TiO2 for Dye-Sensitized Solar Cells Photoanode

2016 ◽  
Vol 846 ◽  
pp. 719-725 ◽  
Author(s):  
Mohd Hazrie Samat ◽  
N.H. Hussin ◽  
Mohamad Fariz Mohamad Taib ◽  
M.K. Yaakob ◽  
Noor Syafiqah Samsi ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Uv Light ◽  
Anatase Phase ◽  
Dye Sensitized Solar Cells ◽  
Total Density ◽  
Electronic And Optical Properties ◽  
Dye Sensitized ◽  
First Principles Study

First-principles study based on density functional theory (DFT) framework for structural, electronic and optical properties of titanium dioxide (TiO2) in anatase and rutile phases are investigated. Anatase phase exhibits wide band gap compare to rutile phase. The partial and total density of states for TiO2 (anatase and rutile) describes the occupying of titanium (Ti) and oxygen (O) atoms at each energy level. TiO2 has a high dielectric constant to avoid the recombination process while its high refractive index provides the efficient of light diffusion. The optical absorption of TiO2 occurs in ultraviolet (UV) light of the wavelength photon. The results from the first-principles calculations will be helpful to give an understanding about the properties of TiO2 as promising photoanode in dye-sensitized solar cell (DSSC).

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