Ab-Initio Study of Electronic and Structural Properties for BaSnO3 Compound Using DFT Calculations and FP-LAPW Technique in Wein2k Software

Abstract

(Perovskites Photovoltaic) PPV cells are the hottest topics in solar cells in the recent years, because of the remarkable structural and electronic properties and hence rapid progress in material science. The Challenge associated with high-mobility BaSnO3 films is to grow. It shows high carrier mobility and UV-visible transparency has been attracting more and more attention as a very promising component for the next generation opto-electronics. Here, we demonstrate a Structural and Electronics properties (Sp and Ep), To characterize this compound theoretical calculation have been performed by using first principal method and the results show BaSnO3 is conductor at 0eV i.e. room temperature and gaining energy make more conduction transferring more electrons from conduction to valence bands. BaSnO3 shows 5.78e.v maximum for the conduction. We have studied this compound in ideal cubic phase. At 0° Kelvin calculation are performed to get different properties. No experimental studies have been done on this compound. And it was difficult to accumulate its experimental data. WC-GGA is used for the study of structural properties of BaSnO3. This Correlation potential can also be used for the calculation of the various perovskite. Depending on the cubic (ABX3) composition, perovskites exhibit a wide range of structural and electronic properties, which are optimized for different applications.