Group Activity

In this research topic we calculate the electronic structure and structural parameter of new semiconductor materials with improved optoelectronic properties in order to use them in photovoltaic solar cells. One of the main characteristics of this material is to exhibit in its structure an intermediate band between the valence and conduction bands, able to absorb low energy photons giving the possibility of increasing the efficiency of the traditional solar cells. To achieve this objective, a very precise calculation of band energy diagrams and properties have to be done. In our study we use the Density Functional Theory in the LDA and GGA approximations. We have also performed calculations with more advanced methods with corrections for the exchange (EXX) and the electronic correlation (DFT+U) to determine these properties. We have identified several ternary alloys of the type of MmXnGaz with host III-V semiconductors and transition metals as substituents. In our calculations, these materials exhibit an intermediate stable and isolated band in the middle of the band gap. For these systems that show an intermediate band, we study their thermodynamic viability, the vibrational contribution to the entropy and their optoelectronic characteristics.