A series of M3PS4 (M = Ag, Cu and Ag/Cu) thiophosphates with diamond-like structures exhibiting large second harmonic generation responses and moderate ion conductivities

A series of thiophosphates with similar diamond-like structures, M3PS4 (M = Ag, Cu and Ag/Cu), were successfully synthesized. Among them, Ag3PS4 and Ag1.5Cu1.5PS4 satisfy the phase-matching condition and display excellent second harmonic generation (SHG) responses about 1.3 and 0.8 times that of benchmark AgGaS2. First-principles and dipole moment calculations indicate that their SHG effects originate from the combined action between MS4 and PS4 tetrahedra. Moreover, they also exhibit moderate ion conductivities (order of 10(-7) to 10(-5) S cm(-1)) between 10 and 80 degrees C and relatively small activation energies (E-a = 0.28-0.34 eV).

Automated summary

A series of thiophosphates with diamond-like structures, including Ag3PS4 and Ag1.5Cu1.5PS4, exhibit excellent second harmonic generation responses. Their SHG effects originate from the combined action between MS4 and PS4 tetrahedra. Additionally, they display moderate ion conductivities and relatively small activation energies.