Electronic and photon absorber properties of Cr-Doped Cu2ZnSnS4

The Cu2ZnSnS4 (CZTS) semiconductor is a potential photovoltaic material due to its optoelectronic properties. These optoelectronic properties can be potentially improved by the insertion of intermediate states into the energy bandgap. We explore this possibility using Cr as an impurity. We carried out first-principles calculations within the density functional theory analyzing three substitutions: Cu, Sn, or Zn by Cr. In all cases, the Cr introduces a deeper band into the host energy bandgap. Depending on the substitution, this band is full, empty, or partially full. The absorption coefficients in the independent-particle approximation have also been obtained. Comparison between the pure and doped host's absorption coefficients shows that this deeper band opens more photon absorption channels and could therefo:e increase the solar-light absorption with respect to the host.

Electronic structure of copper nitrides as a function of nitrogen content

he nitrogen content dependence of the electronic properties for copper nitride thin films with an atomic percentage of nitrogen ranging from 26 ± 2 to 33 ± 2 have been studied by means of optical (spectroscopic ellipsometry), thermoelectric (Seebeck), and electrical resistivity measurements. The optical spectra are consistent with direct optical transitions corresponding to the stoichiometric semiconductor Cu3N plus a free-carrier contribution, essentially independent of temperature, which can be tuned in accordance with the N-excess. Deviation of the N content from stoichiometry drives to significant decreases from − 5 to − 50 μV/K in the Seebeck coefficient and to large enhancements, from 10− 3 up to 10 Ω cm, in the electrical resistivity. Band structure and density of states calculations have been carried out on the basis of the density functional theory to account for the experimental results.