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In recent years, organic-inorganic hybrid perovskites have attracted wide attention due to their excellent optoelectronic properties in the application of optoelectronic devices. In the manufacturing process of perovskite solar cells, perovskite films inevitably have residual stress caused by non-stoichiometry components and the external load. However, their effects on the structural stability and photovoltaic performance of perovskite solar cells are still not clear. In this work, we investigated the effects of external strain on the structural stability and optoelectronic properties of tetragonal MAPbI3 by using the first-principles calculations. We found that the migration barrier of I- ion increases in the presence of compressive strain and decreases with tensile strain, indicating that the compressive strain can enhance the structural stability of halide perovskites. In addition, the light absorption and electronic properties of MAPbI3 under compressive strain are also improved. The variations of the band gap under triaxial and biaxial strains are consistent within a certain range of strain, resulting from the fact that the band edge positions are mainly influenced by the Pb-I bond in the equatorial plane. Our results provide useful guidance for realizing the commercial applications of MAPbI3-based perovskite solar cells.
Halide perovskites are promising semiconductors for inexpensive, high-performance optoelectronics. Despite a remarkable defect tolerance compared to conventional semiconductors, perovskite thin films still show substantial microscale heterogeneity in
The presence in the graphyne sheets of a variable amount of sp2/sp1 atoms, which can be transformed into sp3-like atoms by covalent binding with one or two fluorine atoms, respectively, allows one to assume the formation of fulorinated graphynes (flu
It is thought that growing large, oriented grains of perovskite can lead to more efficient devices. We study MAPbI3 films fabricated via Flash Infrared Annealing (FIRA) consisting of highly oriented, large grains. Domains observed in the SEM are ofte
First-principles density functional calculations are performed to investigate the interplay between inplane strains and interface effects in 1by1 PbTiO3/SrTiO3 and BaTiO3/SrTiO3 superlattices of tetragonal symmetry. One particular emphasis of this st
Electronic, structural, vibrational and elastic properties of PaN have been studied both at ambient and high pressures, using first principles methods with several commonly used parameterizations of the exchange-correlation energy. The generalized gr