Computational Study of Structural and Electronic Properties in the Janus Kagome Nb₃TeI₇ van der Waals Semiconductor

In this study, we present computational results on the electronic and structural properties of the Janus and Kagome van der Waals semiconductor Nb₃TeI7. Calculations were performed within the DFT+U framework to account for on-site electron correlation effects. We systematically compared local and non-local van der Waals corrections and analyzed their influence on the optimized lattice parameters relative to experimental data. The DFT-D3 correction was found to reproduce the experimental lattice parameters most accurately, effectively describing the interlayer van der Waals behavior. Non-covalent interaction (NCI) analysis revealed the presence of repulsive van der Waals forces between the adjacent layers. Additionally, a linear-response approach was employed to determine the on-site Coulomb parameter, yielding a U = 1 eV as the most suitable value for this system. Finally, the electronic band structure was obtained, providing insight into the semiconducting nature and orbital contributions of the Nb d-states.

Acknowledgments

We thank DGAPA-UNAM projects IG101124, IA100226 and IN105026 for partial financial support. Calculations were performed in the DGTIC-UNAM Supercomputing Center projects LANCAD-UNAM-DGTIC-150, LANCAD-UNAM-DGTIC-368 and LANCAD-UNAM-DGTIC-422.