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

Abstract

This study examined the theoretical impact and modeling of photocatalyst, MoS 2 , 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 MoS 2 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 MoS 2 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 MoS 2 material. Concurrently, optical properties, absorption, reflection, refractive index, conductivity, dielectric function, and loss function were calculated. Having doped W with MoS 2 , 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 Mo 0.95 W 0.05 S 2 can provide better UV or visible light rather than MoS 2 .