Density functional predictions of new silicon allotropes: Electronic properties and potential applications to Li-battery anode materials

In terms of first-principles density functional calculations, we investigate the stabilities and electronic properties of two hypothetical allotropes of silicon, the body-centered tetragonal (Bct) and monoclinic (M4) phases. The calculated electronic structures and phonon dispersions reveal that both phases are stable and have a band gap smaller than that of the diamond form of silicon by a factor of ∼2. We also discuss the possible applications of Bct and M4 phases as lithium-battery anode material.