Narrow-band-gap, lead-free, stable and excellent-photoelectric-property DJ two-dimensional double perovskite
A double perovskite, photoelectric performance technology, applied in photovoltaic power generation, circuits, electrical components, etc., can solve problems such as increasing electron-hole pair recombination, affecting device charge transport, hindering electron transport, etc., to achieve elimination of toxicity, The effect of good stability and narrow bandgap
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[0025] In the work of the present invention, all calculations are realized based on the VASP simulation package of density functional theory. In the structure optimization process, the PAW pseudopotential was used to describe the interaction between the nucleus and electrons. When dealing with the electron exchange correlation, the Perdew-Burke-Ernzerhof (PBE) functional under the generalized gradient approximation (GGA) was used. The plane-wave cutoff energy is 400 eV. In order to describe the interlayer van der Waals force more accurately, we use DFT-D3 correction. exist k For point sampling, the Monkhorst-Pack method is used, k The point sampling density is 4×4×4. The self-consistent precision is set to converge to 1.0×10 total energy during the iteration process -5 eV; the maximum force is 0.01 eV / Å. Since the GGA+PBE method tends to underestimate the bandgap value of semiconductors, we use the HSE06 hybrid functional to correct the bandgap value. The existence of he...
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