Simulation Of The Organic Solar Cells And Organic-inorganic Hybrid Perovskite Solar Cells

Organic solar cells based on small molecules and polymer materials has become one hot spot of the new type solar cells, due to their advantages of designable materials structure, light weight, low cost, flexibility. The morphology of its photo-active layer is the key to the performance of organic solar cells. Polymer solar cell of P3HT-PC61BM system and small organic solar cell with DR3TBDT as donor and PC71BM as acceptor system were performed by molecular dynamics, dissipative particle dynamics and density functional theory simulation together to compute and simulate the morphology of mesoscopic phase separation, domain size, PCE and order parameter.For polymer solar cell, we majored in studying how the molecular weights and side chain of P3HT affect the morphology and the domain size of the active layer. Meanwhile, we also simulated the morphology evolution of the process of solution-based spin cast into thin film, which we can’t observe from the experiments. For small molecular organic solar cells, we mainly discussed the best blend ratio of donor and acceptor, the function of the PDMS as additive for active layer, the suitable polymerization degree of PDMS to be additive, which agrees well with the literature data.Organic-inorganic hybrid peroveskite material is self-assembled via organic and inorganic molecules accumulate alternately. It owns the crystal structure of ABX3. This kind of material can complete the process of the absorption of light, carrier generation, transportation, separation simultaneously, and it has the advantages of simple structure, high conversion efficiency, low cost, and moderate conditions, which gain great concern from academe. From 3.8% of the first report in 2009, photovoltaic devices based on this material showed an unexampled fast increase in the efficiency, which recent up to 19.3%. It deserves our attention.Orthorhombic ABX3(A:CH3NH3+; B:Pb2+,Sn2+; X:I-, Br-,Cl-), structure of the Organic/inorganic hybrid peroveskite material, were calculated by the program Castep with the generalized gradient approximation(GGA) of Perdew-Burke-Ernzerhof(PBE) based on density function theory(DFT) to get the electronic properties. We constructed the general models to calculate and analyze the rules. We calculated from the follow three aspects:(1) study of the effect by changing metal element on the properties of the crystal structure; (2) study of the effect by changing halogen element on the properties of the crystal structure; (3) discussed the role of CH3NH3+ on the properties of the crystal structure.