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.
Highlights
We report the study of the mechanical structure and optical properties of lead halide perovskite CH3NH3PbI3 using ab initio methods. e ground state energy calculations were performed within density functional theory and generalized gradient approximation using the pseudopotential method with plane-wave basis sets. e norm conserving pseudopotential was used. e 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. e ratio B/G obtained was found to be greater than 1.75
Saliba et al [2] reported that lead halide perovskites have become popular as photovoltaic materials due to their high power conversion efficiency (PCE) which stands at over 22%. e optical properties of these new materials are important to device design and because of the insight they provide into less accessible properties such as energy band structures and binding energies, among other properties
What is utilized by solar materials to produce electricity is the amount of solar radiation absorbed. is prompted the study of absorption other than reflectance and transmittance as the main optical property in this work with respect to its suitability as a photovoltaic material. e absorption coefficient of CH3NH3PbI3 has been computed in this work
Summary
We report the study of the mechanical structure and optical properties of lead halide perovskite CH3NH3PbI3 using ab initio methods. e ground state energy calculations were performed within density functional theory and generalized gradient approximation using the pseudopotential method with plane-wave basis sets. e norm conserving pseudopotential was used. e 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. e ratio B/G obtained was found to be greater than 1.75. We report the study of the mechanical structure and optical properties of lead halide perovskite CH3NH3PbI3 using ab initio methods. E 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.
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