Modulated Crystal Structure and Electronic Properties of Semiconductor Cu47Si91P144

Crystals of the copper silicon phosphide were synthesized by the iodine gas transport technique. The x-ray single crystal methods revealed a big superstructure with the lattice parameters a = b = 44.510 and c = 20.772 A and a basic tetragonal substructure with a = 3.7092 and c = 5.1930 A. Analysis of the intensities showed that the superstructure has a 1/2,1/2,1/2 tetragonal substructure with a = 22.255 and c = 10.386 A. This 1/2,1/2,1/2 substructure (Cu47Si91P144) and the basic tetragonal structure (Cu0.71Si1.29P2) were solved by the direct methods and refined in the I4m2 space group. The phosphide is a semiconductor with a small energy gap of 0.0269(1) eV. The electrical properties are co…