Mercurial possibilities: determining site distributions in CuHgSnS using Cu, Sn, and Hg solid-state NMR spectroscopy.

Chalcogenides are an important class of materials that exhibit tailorable optoelectronic properties accessible through chemical modification. For example, the minerals kesterite, stannite, and velikite (CuSnS, where = Zn, Cd, or Hg, respectively) are a series of Group 12 transition metal tin sulfides that readily exhibit optical bandgaps spanning the Shockley-Queisser limit; however, achieving consensus on their structure (space group 4̄ 4̄2) has been difficult. This study explores the average long-range and local structure of CuHgSnS and evaluates the parallels of = Zn and Cd sister compounds using complementary X-ray diffraction and solid-state nuclear magnetic resonance (NMR) spectroscopy.

Exploring Structural Nuances in Germanium Halide Perovskites Using Solid-State Ge and Cs NMR Spectroscopy.

Metal halide perovskites remain top candidates for higher-performance photovoltaic devices, but concerns about leading lead-based materials remain. Ge perovskites remain understudied for use in solar cells compared to their Sn-based counterparts. In this work, we undertake a combined Ge and Cs solid-state Nuclear Magnetic Resonance (NMR) spectroscopy and density functional theory (DFT) study of the bulk CsGeX (X = Cl, Br, or I) series.