Identification of the crystal structures of two superconducting phases for potassium-doped picene

Abstract

By the first principles calculations and X-ray diffraction simulations, we perform a systematic study of multiple superconducting phases of potassium-doped picene [Nature {\bf464} 76, 2010]. The combination of optimized lattice parameters, formation energy, and simulated X-ray diffraction spectra indicates that the superconducting phase with transition temperature (T$_c$) of 7 K corresponds to a charge doped K$_2$picene, which is semiconducting with a 0.1 eV energy gap, while the superconducting phase with T$_c$=18 K corresponds to a metallic K$_3$picene. The distinct crystal and electronic structures of K$_2$picene and K$_3$picene provide a reasonable explanation of two superconducting phases in potassium-doped picene.