Abstract:
Halide Perovskite materials play a prominent role
in solar cell industry as they comprise with advanced
photovoltaic properties. Research is mainly based on the
objective of investigating basic fundamental properties of
CH3NH3PbI3 using Viana Ab-Initio Simulation Package(VASP).
Before go to the experimental data analysis we have simulated
fundamental photovoltaic properties of Methyl Ammonium Lead
Iodide using computational method. CH3NH3PbI3 perovskite
undergoes a phase transition between orthorhombic, tetragonal
and cubic around 165K and 327K. Then the most stable
structures are tetragonal and cubic phases. Therefore, in this
research we have focused to study the basic crystallographic
orientations, Energy band gap variation, Density of states in P, S
orbitals and effective mass values of cubic and tetragonal phases
in Methyl Ammonium Lead Iodide. Basic Density Function
(DFT) theories like Local-density approximation of Kohn-Sham
theory, Exchange correlation functional are basically used for
theoretical calculations in this computational study.
Citation:
H. A. T. V. Nanayakkara and G. A. Sewvandi, "Computational Modeling of Perovskite Structured Methylammonium Lead Iodide as a Solar Absorber," 2018 Moratuwa Engineering Research Conference (MERCon), 2018, pp. 367-371, doi: 10.1109/MERCon.2018.8421955.
