First-Principles Calculation For Phonon And Optoelectronic Properties Of CsSnI3

The CsSnI3 crystal belongs to an interesting class of semiconducting perovskite which is currently used in thin-film field-effect transistor made of organics-inorganics hybrid compounds. The benefit of using hybrid compounds resides in their ability to combine the advantage of these two classes of compounds: the high mobility of inorganic materials and the ease of processing of organic materials. In spite of the growing attention of this new material, very little is known about the dielectric and optical properties of the inorganic part of this compounds. A theoretical study of phonon, dielectric and optical properties of metal-halide cubic perovskite, CsSnI3 is presented, using first-principles calculations with planewave pseudopotential method as personified in PWSCF code. In this approach local density approximation (LDA) is used for exchange-correlation potential. The optical properties shows that this compound has applications in optoelectronic devices.