ACTA

A New Metallic Silicon Allotrope: c-Si16

X. Xie^a, Q. Wei^a, X. Jia^a, Z. Wu^a, M. Zhang^b
^aSchool of Physics, Xidian University, Xi'an 710071, China
^bCollege of Physics and Optoelectronic Technology, Baoji University of Arts and Sciences, 721016 Baoji, China

Full Text PDF

Using the structure search method combined with first-principles calculations, a new silicon allotrope with cubic symmetry, c-Si16, is proposed. To examine the stability of c-Si16 under ambient pressure, systematic calculations of its structural, mechanical, and electronic properties were performed. Mechanical and dynamic stability are demonstrated by elastic constants and phonon spectra, respectively. In addition, the band structure and density of states show that c-Si16 is a metallic silicon material, and its conductivity mainly comes from the p-orbital electrons of silicon.

DOI:10.12693/APhysPolA.144.173
topics: silicon, first-principles calculations, mechanical and electronic properties