201 - First Principles Calculations for Electronic Properties of CsGeCI(1-X)Ix perovskites скачать в хорошем качестве

201 - First Principles Calculations for Electronic Properties of CsGeCI(1-X)Ix perovskites

Fatima Elfatouaki, Driss Abouelaoualim, Elalami Ibnouelghazi Presented in: 8th International Renewable and Sustainable Energy Conference #IRSEC20 Online, November 25-28, 2020 Workshop 2 - Emerging semiconductors for photovoltaics application Presented by: Fatima Elfatouaki FSSM,Cadi Ayyad University, Marrakech, Morocco Abstract: In this work, we use first-principles calculations based on density-functional theory generalized gradient approximation (GGA) of Perdew Burke Ernzehrof (PBE). The modified Becke-Johnson (mBJ) exchange-correlation potential was adopted for accurate band gaps properties. Cubic and Tetragonal CsGeCl(3-x)Ix structures have been performed using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method to investigate the structural and electronic properties. We have calculated the ground-state energy, the lattice constant, DOS, band gaps of tetragonal Cubic, and Tetragonal CsGeCl(3-x)Ix perovskites by using Wien2k packet.