Synthesis, structure, and characterization of a mixed amines thiogermanate [NH4]2[NH2(CH3)2]2Ge2S6.

A mixed amines thiogermanate (NH 4) 2 [NH 2 (CH 3) 2 2 Ge 2 S 6 was reported. Its structure features isolated [Ge 2 S 6 4− anions which are separated by NH 4 + and [NH 2 (CH 3) 2 +. UV–Vis diffuse reflectance spectroscopy coupled with Tauc's analysis indicates an indirect optical transition semiconductor with an energy gap value of 3.50 eV. Furthermore the energy transition type was supported by first-principles electronic structure calculation. A mixed amines thiogermanate, namely (NH 4) 2 [NH 2 (CH 3) 2 2 Ge 2 S 6 has been successfully synthesized by solvothermal reaction. Single crystal X-ray diffraction indicates the compound crystallizes in monoclinic space group P 2 1 / c with the lattice parameters: a = 6.9647(14) Å, b = 15.719(3) Å, c = 7.2042(14) Å, β = 92.76(3)°. The structure features a zero-dimensional [Ge 2 S 6 4− anions which are separated by NH 4 + and [NH 2 (CH 3) 2 +. Hydrogen bond interactions play a crucial role in its structure formation. X-ray powder diffraction and TG-DSC measurements were performed to study its phase purity and thermal stability. UV–Vis diffuse reflectance spectroscopy coupled with Urbach fitting indicates an indirect optical transition semiconductor with a bandgap value of 3.50 eV. The result of first-principles electronic structure calculation supported the experimental indirect optical transition but the value was under estimated as 3.061 eV. Density of states and population analysis were also calculated to reveal the origin of the bandgap and bond interaction for its structure formation. [ABSTRACT FROM AUTHOR]