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First-principles study of closo-dodecaborates M2B12H12 (M = Li, Na, K) as solid-state electrolyte materials.

A Akrouchi1, H Benzidi2, A Al-Shami1,3

  • 1Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), B.P. 1014, Faculty of Science, Mohammed V University in Rabat, Morocco. akrouchi.asmae@gmail.com.

Physical Chemistry Chemical Physics : PCCP
|November 30, 2021
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Summary

Closododecaborates M2B12H12 show promise as solid-state electrolytes. First-principles calculations reveal their electronic, thermodynamic, and diffusion properties, with Li2B12H12 exhibiting the lowest cation migration barrier.

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Area of Science:

  • Materials Science
  • Solid-State Chemistry
  • Computational Chemistry

Background:

  • Closododecaborates M2B12H12 are candidates for solid-state electrolytes due to high ionic conductivity.
  • B12H12(2-) anion reorientation is crucial for cation mobility.
  • Structural, thermodynamic, and diffusion properties of these materials require further investigation.

Purpose of the Study:

  • To investigate the electronic, vibrational, thermodynamic, and diffusion properties of M2B12H12 (M = Li, Na, K) using first-principles calculations.
  • To assess the stability and cation migration characteristics of these closododecaborate structures.
  • To elucidate the temperature-dependent behavior of anion reorientation.

Main Methods:

  • First-principles calculations (electronic structure, phonon calculations, quasi-harmonic approximation).
  • Calculation of enthalpy of formation and migration energy barriers.
  • Molecular dynamics simulations.

Main Results:

  • All structures exhibit insulator characteristics with large band gaps (5.59–5.75 eV).
  • Phonon calculations confirm thermodynamic stability.
  • Lowest migration energy barrier of 0.7 eV for Li+ in Li2B12H12.
  • Na2B12H12 is the most stable structure above room temperature, with Li2B12H12 showing instability at 600 K.

Conclusions:

  • First-principles calculations provide comprehensive insights into the properties of M2B12H12 (M = Li, Na, K).
  • Li2B12H12 demonstrates potential for solid-state electrolytes due to low Li+ migration energy.
  • Further studies on temperature effects on anion reorientation are warranted for optimizing electrolyte performance.