The Exploration of Structural, Electronic and Optical Properties for MoS2 and Mo0.95W0.05S2 Photocatalyst Effort on Wastewater Treatment using DFT Functional of First Principle Approach

Authors

  • M.A. Mokit Sikder European University of Bangladesh
  • Unesco Chakma European University of Bangladesh
  • Ajoy Kumer Bangladesh University of Engineering and Technology, European University of Bangladesh
  • Mohammad Jahidul Islam European University of Bangladesh
  • Ahsan Habib Division of Building Material, Housing and Building Research Institute, Shahjalal University of Science and Technology
  • Md. Monsur Alam European University of Bangladesh

DOI:

https://doi.org/10.48422/IMIST.PRSM/ajees-v7i1.25617

Keywords:

Photocatalyst, Electronic structure, DOS, PDOS and optical properties

Abstract

This study examined the theoretical impact and modeling of photocatalyst, MoS2, on organic pollutants and wastewater treatment. The electronic band structures, density of state (total and partial), optical properties, and photocatalytic operation under UV or visible light were investigated by using the first principle method for MoS2 and W doped by 5%. In order to calculate band gap, generalized gradient approximation (GGA) based on Perdew- Burke- Ernzerhof (PBE) was used. The band gap for MoS2 was recorded at 1.78 eV which is close to the experimental value of 1.72-1.8 eV. To recognize the character of photocatalyst activities, the optical properties were investigated and calculated. Moreover, the total density of state and partial density of state were estimated for exploring the nature of 5s, 4d for Mo, and 3p for S atom for MoS2 material. Concurrently, optical properties, absorption, reflection, refractive index, conductivity, dielectric function, and loss function were calculated. Having doped W with MoS2, the band gap, optical properties had changed and improved the photocatalytic effect to the hybridization of W. From the value of band gap and optical properties, it is clear that Mo0.95W0.05S2 can provide better UV or visible light rather than MoS2.

Author Biographies

M.A. Mokit Sikder, European University of Bangladesh

Civil Engineering

Unesco Chakma, European University of Bangladesh

Electrical and Electronics Engineering

Ajoy Kumer, Bangladesh University of Engineering and Technology, European University of Bangladesh

Chemistry

Mohammad Jahidul Islam, European University of Bangladesh

Physics

Ahsan Habib, Division of Building Material, Housing and Building Research Institute, Shahjalal University of Science and Technology

Chemistry

Md. Monsur Alam, European University of Bangladesh

Civil Engineering

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Published

31-03-2021

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Section

Articles