Running Density Functional Theory (DFT) calculations (e.g., VASP, Quantum ESPRESSO) to determine electronic band structures.
The "photoactive" phase used in high-efficiency solar cells. -phase Yellow phase P63mccap P 6 sub 3 m c
space group (No. 221). The structure consists of a corner-sharing PbI6cap P b cap I sub 6 octahedral framework with formamidinium ( FA+cap F cap A raised to the positive power
The usefulness of a specific CIF depends on the "phase" it represents. FAPbI3FAPbI sub 3
In academic shorthand, Formamidinium is often abbreviated as FA . However, in standard database queries, one must often search for the full chemical name or formula ($\textHC(NH_2)_2\textPbI_3$). Searching for "fapbi3" in a database might yield zero results because the database does not recognize "fapbi" as a valid token, whereas "FAPbI3" (with correct capitalization) or "Formamidinium lead iodide" would. fapbi3 cif file
FAPbI₃ typically exists in two polymorphs:
How to run DFT calculations on lower-end PCs? (Free and Fast)
Acquiring a validated FAPbI3 CIF file can be challenging due to the material’s polymorphism (different phases require different CIFs). Below are the most reliable sources.
A is a standard text-based format used to describe crystal structures. It contains information such as: Running Density Functional Theory (DFT) calculations (e
Study how temperature, pressure, or chemical doping alters the bond angles and lattice constants. Structural Phases of FAPbI3FAPbI sub 3 When searching for a FAPbI3FAPbI sub 3 CIF file, you must specify the correct polymorphic phase. FAPbI3FAPbI sub 3 primarily exists in two structural forms: 1. The Black Phase ( Crystal System: Cubic (typically space group ) or Tetrational at lower temperatures.
This is the stable room-temperature phase, but it is not useful for solar cells. 3. Contents of a Sample FAPbI3 CIF File FAPbI3FAPbI sub 3
You can download verified CIF data from these primary databases: Short Guide to CIFs - CCDC
is an organic-inorganic hybrid perovskite with the molecular formula CH₅N₂PbI₃. It has garnered significant attention as a leading material for high-efficiency photovoltaic devices. Compared to its methylammonium counterpart (MAPbI₃), FAPbI₃ offers a narrower bandgap (~1.47 eV for the α-phase), superior thermal stability, and enhanced light absorption, making it ideal for single-junction perovskite solar cells. However, in standard database queries, one must often
The thermodynamically stable "non-perovskite" phase at room temperature. -phase Intermediate Tetragonal Occurs as the material cools below -phase Orthorhombic/Trigonal Emerges below with restricted cation motion. Challenges in Modeling: The FA Cation
However, FAPbI₃ is famous for its phase instability. At room temperature, it tends to transition from the photoactive (black, cubic) to the non-photoactive
Contains experimental synthesis data and crystal structures.
