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

作者：Wu, Fang; Jun, Dai; Kan, Erjun^*; Li, Zhenyu

来源：Solid State Communications, 2011, 151(18): 1228-1230.

DOI：10.1016/j.ssc.2011.06.001

• Semiconductor
• Electronic structures
• Phonon structures

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 similar to 2. We also discuss the possible applications of Bct and M4 phases as lithium-battery anode material.

• 出版日期2011-9
• 单位中国科学技术大学; 南京理工大学; 南京林业大学