Abstract
Halide perovskite-based solar cells are attractive due to their excellent power conversion efficiency and low cost. Sn-based halide perovskites CsSnI3−yCly (y = 0, 1, 2, 3) are investigated in this work using first-principles calculations based on density functional theory. The computed electronic structure profile reveals that these materials exhibit semiconducting behavior. The energy gap value of CsSnI3 is tuned by substituting Cl atom for iodine atom. As the pressure is increased, the energy gap value of these materials decreases, and a semiconductor to metallic transition is observed at high pressure. The optical properties of these Sn-based compounds, including the real and imaginary parts of the dielectric function, electron energy loss function, refractive index, and reflectivity, are computed. The dynamical stability of these perovskites is analyzed based on the phonon dispersion curve.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
