Structural, electronic and mechanical properties of formamidinium lead halide perovskites, [HC(NH2)2]PbX3 (X = I, Br) from first-principles calculations
| Autor: | Susanta Kumar Tripathy, Julaiba Tahsina Mazumder, Rishikanta Mayengbam |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
010302 applied physics
Bulk modulus Materials science Thermodynamics Halide 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Shear modulus Formamidinium Lattice (order) 0103 physical sciences Density functional theory 0210 nano-technology Anisotropy Perovskite (structure) |
| Zdroj: | Materials Today: Proceedings. 43:3627-3630 |
| ISSN: | 2214-7853 |
| Popis: | In this paper, we have calculated the structural, electronic and mechanical properties of formamidinium lead halide perovskites, [HC(NH2)2]PbX3 (X = I, Br) using generalized gradient approximation (GGA) within the framework of density functional theory (DFT). The calculated lattice parameters agree well with the experimental data. Further, the electronic band structures and partial density of states are calculated in the energy range −10 to 10 eV. Moreover, we have calculated the mechanical properties of the investigated perovskite materials such as elastic constants (C11, C12, C44), bulk modulus (B), shear modulus (G), Young’s modulus (E), Poisson’s ratio (σ), Pugh’s ratio (B/G) and Zener anisotropy (A). |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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