The impact of molecular orientation on carrier transfer characteristics at a phthalocyanine and halide perovskite interface.
Saqib JavaidGeunsik LeePublished in: RSC advances (2021)
We have studied the interface properties of metal phthalocyanine (MPc, M = Zn, Cu) molecules at a methylammonium lead iodide (MAPbI 3 ) surface using density functional theory (DFT) based simulations. From the adsorption energies, the face-on orientation is found to have an order of magnitude stronger binding energy than the edge-on orientation, where CuPc binds a little stronger than ZnPc with its closer interfacial distance. Our detailed analysis of interface electronic structure suggests that the edge-on configuration possesses a large energy barrier for the hole transfer from MAPbI 3 to MPc molecules. In contrast, the face-on configuration has no such barrier, facilitating the hole transfer, while at the same time the desirable alignment of the conduction band suppresses the electron-hole recombination. Therefore, the face-on configuration is clearly found to be more suitable for the photovoltaic process, in line with the experimental reports. Our work emphasizes the impact of MPc orientation upon perovskite solar cell efficiency besides other factors such as Pc thin film's mobility and morphology, and provides insightful guidance to efficient and stable hole transport layers.
Keyphrases
- solar cells
- density functional theory
- perovskite solar cells
- molecular dynamics
- photodynamic therapy
- electron transfer
- dna repair
- single cell
- magnetic resonance
- heavy metals
- cell therapy
- dna damage
- stem cells
- aqueous solution
- signaling pathway
- magnetic resonance imaging
- computed tomography
- room temperature
- adverse drug
- mesenchymal stem cells
- bone marrow
- transcription factor
- single molecule
- crystal structure