Structures and Absorption Spectrum of 1D and 2D ZnS Nanoparticles

Abstract

Background: ZnS nanoparticles (NPs) are attractive for quantum dots applications because they consist of abundant and non-toxic elements. Their major drawback is that they absorb in the UV region, ultimately limiting their applications. Objective: In the present study, 1D and 2D ZnS NPs have been found. The goal of this study is to find NPs that have absorption in the visible spectrum. Methods: Calculations based on the Density Functional Theory (DFT) have been used to find the optimized geometries. Their absorption spectra have been calculated with the Time-Dependent DFT. Results: Several shapes were examined, such as nanorod, and it is observed that these shapes move the absorption spectra in lower energies, into the visible spectrum, while the 3D NPs have absorption edges in the UV region. Conclusion: NPs with the shape of nanorod in different directions showed that their absorption spectra moved to lower energies well inside the visible spectrum with significantly high oscillator strength. In contrast with the mostly used CdSe NPs, the ZnS NPs are made from more abundant and less toxic elements. Therefore, by making them absorb in the visible region, they may find significant applications in solar cells and other photonic applications.