Multinuclear (67Zn, 119Sn and 65Cu) NMR spectroscopy – an ideal technique to probe the cationic ordering in Cu2ZnSnS4 photovoltaic materials

Abstract

For the very first time, ⁶⁷Zn, ¹¹⁹Sn and ⁶⁵Cu NMR investigations have been carried out on Cu₂ZnSnS₄ derivatives (CZTS) for photovoltaic applications. NMR spectroscopy is shown to be sensitive enough to probe the Cu/Zn disorder within the kesterite structure of the studied compounds. In addition, reference spectra of Cu₂ZnSnS₄ are provided, and experimental ⁶⁷Zn and ⁶⁵Cu parameters are compared with ab initio calculations.