A first-principles study of the electronic, optical, and transport properties of novel transition-metal dichalcogenides

Abstract

Transition-metal dichalcogenides have great potential to be used as photoconductors and in optoelectronic devices. Using density functional theory calculations, we investigated the electronic, structural, optical, and thermoelectric properties of tungsten-based novel dichalcogenide materials. The electronic band profiles well support the density of states, confirming the semiconducting nature of the examined materials. The formation energies are calculated to predict the stability of these materials and the cohesive energies are also computed. Additionally, optical constants including the components of complex dielectric functions, energy loss functions, absorption coefficients, refractive indexes, reflectivity, extinction coefficients, and the real parts of optical conductivity were computed and explicated for their potential application in optoelectronic devices. The significant thermoelectric parameters were also predicted and the obtained outcomes were discussed, signifying that the materials are appropriate for thermoelectric applications. Primarily, this current study could help the development of distinct and potential semiconducting devices and their applications.