First-Principles Calculations to Investigate the Mechanical Structure and Optical Properties of Lead Halide Perovskite CH3NH3PbI3

Abstract

We report the study of the mechanical structure and optical properties of lead halide perovskite CH3NH3PbI3 using ab initio methods. The ground state energy calculations were performed within density functional theory and generalized gradient approximation using the pseudopotential method with plane-wave basis sets. The norm conserving pseudopotential was used. The ground state properties of the electronic structure of the perovskite were used and elastic parameters such as bulk modulus B, Young’s modulus E, shear modulus G, and Poisson’s ratio υ were determined and found to be in good agreement with experimental values. The ratio B / G obtained was found to be greater than 1.75. Poisson’s ratio ( υ ) was obtained as 0.25 implying that CH3NH3PbI3 is a ductile material. The absorption coefficient within the energy range of 0 to 6 eV was found to be 5.76 × 105 cm−1 indicating maximum absorption. The absorption coefficient compares well with the available experimental and computed values.

A‐Site Cation Replacement of Hydrazinium Lead Iodide Perovskites by Borane Ammonium Ions: A DFT Calculation

“…The absorption coefficients of all the structures are very high (over 10 4 cm −1 ) in the shorter wavelength region, making them ideal for numerous OE applications. However, the absorption coefficient is comparatively less than both theoretically and experimentally observed MAPI perovskites [35–37] . The absorbance nature of HBPI0 is analogous to previous research [9,14] .…”

“…However, the absorption coefficient is comparatively less than both theoretically and experimentally observed MAPI perovskites. [35][36][37] The absorbance nature of HBPI0 is analogous to previous research. [9,14] Reflectivity is a measure of the fraction of reflected energy from the surface of crystals; hence is an essential property for OE applications.…”

Structural, Mechanical, and Optoelectronic Properties of CH3NH3PbI3 as a Photoactive Layer in Perovskite Solar Cell

“…The deviation from an ideal cubic structure is thought to arise from the presence of the organic cations that break the ideal lattice symmetry [38]. This has been reported by various researchers as well [20,39,40]. Upon comparing our obtained values of lattice constants, we note that they are in agreement with previously reported theoretical values as provided.…”

Exchange-correlation functional's impact on structural, electronic, and optical properties of (N2H5)PbI3 perovskite

“…HAPI showed an extremely strong AC (over 10 4 cm −1 ) in the shorter wavelength of the visible region, making them perfect for various OE applications [ [43] , [44] , [45] , [46] ], e.g., LASER, solar cells, LED, etc. However, the AC is comparatively lower than the MAPI perovskites observed in theoretical and practical studies [ [47] , [48] , [49] ]. The absorption curve is analogous to previous research [ 24 ].…”