Electronic and optical properties of ternary kagome Rb2Ni3S4: a density functional study
| Autor: | Acharya, Gang Bahadur, Kim, Se-Hun, Ghimire, Madhav Prasad |
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| Rok vydání: | 2023 |
| Předmět: | |
| Zdroj: | Modelling Simul. Mater. Sci. Eng. 32 065012 (2024) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1088/1361-651X/ad54e1 |
| Popis: | The application of semiconductors with optical properties has grown significantly in the development of semiconductor photovoltaics. Here, we explore the electronic and optical properties of ternary transition metal sulfide Rb$_{2}$Ni$_{3}$S$_4$ by means of density functional theory. From the structural perspective, Ni atoms are found to form a kagome-like lattice in a two-dimensional plane of Rb$_{2}$Ni$_{3}$S$_4$. From our calculations, Rb$_{2}$Ni$_{3}$S$_4$ is found to be a semiconductor with an indirect band gap of $\sim$0.67 eV. Strong hybridization was observed between the S-3\textit{p} with the Ni-3$d_{xz}$ and Ni-3$d_{yz}$ orbitals. Interestingly, a flat band was noticed below the Fermi level demonstrating one significant feature of kagome lattice. From the optical calculations, Rb$_{2}$Ni$_{3}$S$_4$ is found to exhibit optical activity in both the visible and lower ultraviolet regions of the incident photon energies. The optical response suggests this material may be a potential candidate for opto-electronic device, given its ability to interact with light across a broad range of wavelengths. This work is expected to motivate the experimental group for transport measurements and may provide a new foundation in optics. Comment: 10 pages and 4 figures |
| Databáze: | arXiv |
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