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

Pending Publication Date: 2022-02-01
SHANXI UNIV
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Problems solved by technology

The reasons for the low efficiency of 2D perovskite cells are mainly due to the following reasons: (i) The quantum well effect in 2D perovskite leads to a larger bandgap ((PEA) compared to 3D perovskite 2 (MA) 2 [Pb 3 I 10 ]: 2.1 eV); (ii) large exciton binding energy (hundreds of meV ), which will increase the recombination of electron-hole pairs and weaken the separation of p

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  • Narrow-band-gap, lead-free, stable and excellent-photoelectric-property DJ two-dimensional double perovskite
  • Narrow-band-gap, lead-free, stable and excellent-photoelectric-property DJ two-dimensional double perovskite
  • Narrow-band-gap, lead-free, stable and excellent-photoelectric-property DJ two-dimensional double perovskite

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Embodiment Construction

[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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Abstract

The invention discloses narrow-band-gap, lead-free, stable and excellent-photoelectric-property DJ two-dimensional double perovskite, belongs to the technical field of photovoltaic materials, and aims to provide a photovoltaic material with narrow direct band gap and high-stability photoelectric property, the band gap of the DJ two-dimensional double perovskite is smaller than 2eV, the structural general formula is BDA2M + M3 + X8, wherein M + is Cu + or Ag +, M3 + is Bi3 + or In3 + , and X is Br or I. According to the invention, firstly, two Pb (II) are completely substituted by B (I)/B (III) cations to eliminate the toxicity of Pb; and secondly, two-dimensional layered double perovskite is formed by introducing divalent organic cations, and the photoelectric property of the corresponding two-dimensional perovskite is improved. Results show that the layered double perovskite shows narrow direct band gap, better stability and photoelectric property equivalent to that of MAPbI3 in spectral limit maximum efficiency, and the perovskite is expected to become a novel potential photovoltaic material.

Description

technical field [0001] The invention belongs to the technical field of photovoltaic materials, and in particular relates to a DJ-type two-dimensional double perovskite with narrow band gap, lead-free, stable and excellent photoelectric performance. Background technique [0002] Solar energy is a clean, safe and inexhaustible energy source, and solar cell power generation is one of the important means of utilizing solar energy, and is recognized as the preferred technology for alleviating energy crisis and environmental pollution. [0003] In recent years, organic-inorganic hybrid perovskite materials have excellent characteristics such as broad spectral absorption, low exciton binding energy, and long charge transport, which meet the requirements of high light absorption efficiency and high charge separation efficiency for batteries. At the same time, easy solution preparation and low raw material prices meet the needs of high efficiency and low cost for commercial applicati...

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Application Information

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IPC IPC(8): C07C211/09H01L51/46H01L51/42
CPCC07C211/09H10K30/10Y02E10/549
Inventor 陈名董晓凤
Owner SHANXI UNIV
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