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Surface and electronic properties of LiTi2(PO4)3 as solid-state electrolyte: A DFT study.
Leago Pitsa, kemeridge Malatji, Phuti Ngoepe, and Khomotso Maenetja
Materials Modelling Centre, University of Limpopo, Private Bag X1106, Sovenga, 0727, South Africa
Abstract.
Solid electrolytes are at the forefront of research for next-generation energy storage systems, offering enhanced safety, chemical stability, and long-term durability compared to traditional liquid electrolytes. Among these, NASICON-type LiTi2(PO4)3 (LTP) is a highly promising candidate due to its chemical robustness and low electronic conductivity. However, its practical implementation is currently hindered by poor ionic transport.
In this study, we employed Density Functional Theory (DFT) and the METADISE code to investigate the bulk properties and surface characteristics of rhombohedral LTP. Electronic structure calculations reveal that LTP is thermodynamically stable, exhibiting semiconducting behaviour with a band gap of 2.615 eV. Orbital analysis indicates that the valence band is dominated by Li, P, and O states, while the conduction band is primarily governed by Ti states.
Furthermore, to elucidate the material's surface properties, we modelled the (010), (100), and (110) surfaces indices identified via XRD analysis to determine their relative stability. Our results identify the (010) surface as the most energetically favourable termination, characterized by a significant surface relaxation of 30.63%. These findings provide critical insights into the surface-level behaviour of LTP, offering a foundational understanding necessary for optimizing its performance in solid-state battery applications.
Keywords: Solid electrolytes, NASICON, LiTi2(PO4)3, Density Functional Theory, Surface Stability, Energy Storage.
| Apply for student award at which level: | MSc |
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