Recently, the Boron Carbide <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">(BC₃)</tex> material has gained more attention as the electrode of Li/Na ion batteries due to its ability to store lithium or sodium metal without ion clustering and phase separation. In this work, using the Quantum ESPRESSO tool, density functional theory (DFT) calculations were carried out to perform the structural and electrical properties of the <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">BC₃</tex> monolayer material. The lattice parameters were optimized to achieve the minimum energy structure for further calculation of band structure, the density of states and dielectric constants in the pristine and Na-adsorbed on the 2 * 2 * 1 <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">B3C₃</tex> monolayer. The obtained minimum energy value is -330.302 Ry for the pristine <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">BC₃</tex> monolayer, where as for Na- adsorbed <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">BC₃</tex> the obtained minimum energy is -417.485. Additionally, the pristine and Na-adsorbed <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">BC₃</tex> reveal semiconducting nature (indirect band gap 0.43 eV) and metallic nature respectively. Our study demonstrates that the <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">BC₃</tex> monolayer has prominent potential for its application as the electrode of Na-ion batteries.
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Vudumula et al. (2024) studied this question.