Year-end Sale % OFF 
Abstract
TlPbI3 is a new three-dimensional layered halide perovskite with special optoelectronic properties. Simulations of unique geometric and electronic structures showed that in contrast to ordinary halide perovskites, the Tl ion orbitals significantly contribute to the bonding interactions. We simulated the low-temperature changes in the TlPbI3 lattice by contracting the lattice constant and found that the bond angles decreased with lattice shrinkage, which reveals a significant lateral displacement between the atoms in the TlPbI3 crystal; this leads to reinforced bonding interactions between Tl, Pb, and I ions. Stronger bonding interactions generate more dispersive band edges, thereby increasing the bandwidth and reducing the bandgap. Moreover, the enhanced dispersion of the band edges resulted in reduced effective carrier masses and anisotropic transport properties. This provides a strategy for modulating the physical performance of new perovskites.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
