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The potassium-doped p-terphenyl compounds were synthesized in recentexperiments and the superconductivity with high transition temperatures werereported, but the atomic structure of potassium-doped p-terphenyl is unclear.In this paper, we studied the structural and electronic properties ofpotassium-doped p-terphenyl with various doping levels by the first-principlessimulation. We first find out the low energy position of K atom in intralayerinterstitial space of the molecular layer, then examine whether two rows of Katoms can be accommodated in this one space, at last the effect of theinterlayer arrangement between adjacent two molecular layers on total energy istaken into account. Our results show that the doped K atoms prefer to stay atthe bridge site of single C-C bond connected two phenyls instead of locating atthe site above the phenyl ring, distinct from the situation of K-doped piceneand phenanthrene. Among the possible structural phases of Kx-p-terphenyl, theK2-p-terphenyl phase with P212121 group symmetry is determined to be mostappropriate, which is different from the one in recent report. The stable K 2-p-terphenyl phase is semiconducting with an energy gap of 0.3 eV and the bandsfrom the lowest unoccupied molecular orbitals are just fully filled by theelectrons transferred from K atoms.

Stable structural phase of potassium-doped p-terphenyl and its semiconducting state