DEVELOPMENT OF NEW SEMICONDUCTORS FOR WATER SPLITTING AND PHOTOVOLTAIC DEVICES BASED ON DFT COMPUTED PROPERTIES.

摘要

All these examples highlight the fact that DFT based propertiesrncan be used more frequently to characterize semiconductors and tornhelp for their improvement. As presented on BiCuOS, it is difficult torndetermine if a semiconductor will be efficient in a photovoltaic orrnphotocatalytic cell only from the value of its microscopic propertiesrnand a fortiori from only its bandgap that is frequently read in thernliterature. Of course, these properties must fulfill some requirementsrn(presented in the methodology section), but this is not enough forrnpredicting the final efficiency. Nevertheless, from a more globalrnpoint of view, the conclusion is more positive. This DFT protocolrnwill help scientists to screen semiconductors before their synthesisrnthat would save money and time.