scholarly journals First-principles prediction of large thermoelectric efficiency in superionic Li2SnX3 (X = S, Se)

2020 ◽  
Vol 22 (2) ◽  
pp. 878-889 ◽  
Author(s):  
Enamul Haque ◽  
Claudio Cazorla ◽  
M. Anwar Hossain
Keyword(s):  
Thermal Management ◽  
Thermoelectric Materials ◽  
First Principles ◽  
Waste Heat ◽  
Thermoelectric Efficiency ◽  
New Family ◽  
Fast Ion Conductors ◽  
Fast Ion ◽  
Ion Conductors

Thermoelectric materials can be used to harvest waste heat into electricity and in thermal management applications. A new family of Li-based fast-ion conductors are shown to be promising thermoelectric materials.

Analysis of migration paths in fast-ion conductors with Voronoi–Dirichlet partition

2006 ◽  
Vol 62 (6) ◽  
pp. 1010-1018 ◽  
Author(s):  
Vladislav A. Blatov ◽  
Gregory D. Ilyushin ◽  
Olga A. Blatova ◽  
Nataly A. Anurova ◽  
Alexej K. Ivanov-Schits ◽  
...  
Keyword(s):  
Alkali Metals ◽  
Three Dimensional ◽  
Charge Carriers ◽  
Alkali Cations ◽  
Fast Ion Conductors ◽  
And Migration ◽  
Crystal Space ◽  
Fast Ion ◽  
Dirichlet Partition ◽  
Ion Conductors

In terms of the Voronoi–Dirichlet partition of the crystal space, definitions are given for such concepts as `void', `channel' and `migration path' for inorganic structures with three-dimensional networks of chemical bonds. A number of criteria are proposed for selecting significant voids and migration channels for alkali cations Li+–Cs+ based on the average characteristics of the Voronoi–Dirichlet polyhedra for alkali metals in oxygen-containing compounds. A general algorithm to analyze the voids in crystal structures has been developed and implemented in the computer package TOPOS. This approach was used to predict the positions of Li+ and Na+ cations and to analyze their possible migration paths in the solid superionic materials Li3 M 2P3O12 (M = Sc, Fe; LIPHOS) and Na1 + x Zr2Si x P3 − x O12 (NASICON), whose framework structures consist of connected M octahedra and T tetrahedra. Using this approach we determine the most probable places for charge carriers (coordinates of alkali cations) and the dimensionality of their conducting sublattice with high accuracy. The theoretically calculated coordinates of the alkali cations in MT frameworks are found to correlate to within 0.33 Å with experimental data for various phases of NASICON and LIPHOS. The proposed method of computer analysis is universal and suitable for investigating fast-ion conductors with other conducting components.

Sign in / Sign up

Export Citation Format

Share Document