Electronic and optical properties of substitutional V, Cr and Ir impurities in Cu2ZnSnS4

The substitution of cation atoms by V, Cr and It in the natural and synthetic quaternary Cu2ZnSnS4 semiconductor is analyzed using first-principles methods. In most of the substitutions, the electronic structure of these modified CZTS is characterized for intermediate bands with different occupation and position within of the energy band gap. A study of the symmetry and composition of these intermediate bands is carried out for all substitutions. These bands permit additional photon absorption and emission channels depending on their occupation. The optical properties are obtained and analyzed. The absorption coefficients are split into contributions from the different absorption channels and from the inter- and intra-atomic components. The sub bandgap transitions are significant in many cases because the anion states contribute to the valence, conduction and intermediates bands. These properties could therefore be used for novel optoelectronic devices.

Experience and lessons learnt from the SMART 2013 Benchmark

The French CEA, together with EDF and the IAEA, recently organised an international benchmark to evaluate the ability to model the mechanical behaviour of a typical nuclear reinforced concrete structure subjected to seismic demands. The participants were provided with descriptions of the structure and the testing campaign; they had to propose the numerical model and the material laws for the concrete (stage #1). A mesh of beam and shell elements was generated; for modelling the concrete a damaged plasticity model was used, but a smeared crack model was also investigated. Some of the initial experimental results, with the mock-up remaining in the elastic range, were provided to the participants for calibrating their models (stage #2). Predictions had to be produced in terms of eigen-frequencies and motion time histories. The calculated frequencies reproduced reasonably the experimental ones; the time histories, calculated by modal response analysis, also reproduced adequately the observed amplifications. The participants were then expected to predict the structural response under strong ground motions (stage #3), which increased progressively up to a history recorded during the 1994 Northridge earthquake, followed by an aftershock. These results were produced using an explicit solver and a damaged plasticity model for the concrete, although an implicit solver with a smeared crack model was also investigated. The paper presents the conclusions of the pre-test exercise, as well as some observations from additional simulations conducted after the experimental results were made available.