研究目的
Investigating the effect of domain width on properties of domains with charged walls in the photovoltaic material consisting of methylammonium lead iodide hybrid perovskite.
研究成果
The study demonstrates that charged ferroelectric domain walls in methylammonium lead iodide hybrid perovskite are stable and have low domain wall energy for any investigated width. Increasing the domain width linearly decreases the electronic band gap, leading to an insulator-to-metal transition for larger widths. These findings deepen the understanding of charged ferroelectric domain walls and their potential applications in photovoltaics.
研究不足
The study is limited to first-principles calculations and does not include experimental validation. Spin–orbit couplings and rotations of the PbI6 octahedra are neglected in the calculations.
1:Experimental Design and Method Selection:
First-principles calculations were conducted to investigate the effect of domain width on properties of domains with charged walls in methylammonium lead iodide hybrid perovskite. The PBEsol functional was employed along with a set of projector-augmented wave potentials to describe the electron–core interaction.
2:Sample Selection and Data Sources:
The study focused on methylammonium lead iodide hybrid perovskite.
3:List of Experimental Equipment and Materials:
Vienna ab initio simulation package was used for density-functional calculations.
4:Experimental Procedures and Operational Workflow:
Electronic relaxations were taken to be converged within 10?6eV and ionic relaxation was performed until the residual force was less than
5:01 eV/? on any ion. A 8 × 8 × 8 Monkhorst–Pack k-point grid was used for the 12 atoms unit cell of MAPbIData Analysis Methods:
The polarization was calculated by the Berry phase method. The electronic band gap and optical band gap were analyzed.
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