• Zulueta, Yohandys A.
• Fernandez-Gamboa, J. R.
• Tielens, Frederik

Abstract

<p>Efficient energy storage devices, such as batteries and capacitors play an important role in the development of renewable energy sources. C2/m space group Li₂B₆O₁₃ (B = Ti⁴⁺, Sn⁴⁺, or Zr⁴⁺) compounds are expected to be materials with high potential for use as negative electrodes in high-performance batteries. The structural and electronic properties of these materials were studied in this article using density functional theory. The increase of the ionic radius of the B ions in the studied materials expands the unit cell parameters and the Li–Li distance in the channel of the Li₂B₆O₁₃ (B = Ti⁴⁺, Sn⁴⁺, or Zr⁴⁺) compounds. Electronic structure calculations confirm that all structures present semiconductor characteristics. Li₂Sn₆O₁₃ presents the best semiconductor properties with a band gap of 1.24 eV. The open cell voltages are found to be 2.20, 2.70 and 1.95 V per Li⁺/Li intercalation in Li₂B₆O₁₃ structures, respectively. These predicted properties bring in new evidence to consider of these Li₂B₆O₁₃ for use as an alternative battery materials.</p>

Topics

• density
• compound
• theory
• semiconductor
• density functional theory
• space group