CN113999121A - DJ two-dimensional double perovskite with narrow band gap, no lead, stability and excellent photoelectric property - Google Patents

DJ two-dimensional double perovskite with narrow band gap, no lead, stability and excellent photoelectric property Download PDF

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CN113999121A
CN113999121A CN202111188310.7A CN202111188310A CN113999121A CN 113999121 A CN113999121 A CN 113999121A CN 202111188310 A CN202111188310 A CN 202111188310A CN 113999121 A CN113999121 A CN 113999121A
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陈名
董晓凤
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Abstract

A DJ two-dimensional double perovskite with a narrow band gap, no lead, excellent stability and photoelectric property belongs to the technical field of photovoltaic materials, and aims to provide a photovoltaic material with a narrow direct band gap and high-stability photoelectric property, wherein the band gap of the DJ two-dimensional double perovskite is less than 2eV, and the general structural formula is BDA2M+M3+X8Wherein M is+Is Cu+Or Ag+,M3+Is Bi3+Or In3+And X is Br or I. In the invention, firstly, two Pb (II) are completely replaced by B (I)/B (III) cations to eliminate the toxicity of Pb. Secondly, a two-dimensional layered double perovskite is formed by introducing divalent organic cations, so that the photoelectric property of the corresponding two-dimensional perovskite is improved. The results show that: these layered double perovskites exhibit a narrow direct band gap, even moreGood stability and maximum efficiency of spectrum limit and MAPbI3The material is expected to become a new potential photovoltaic material.

Description

DJ two-dimensional double perovskite with narrow band gap, no lead, stability and excellent photoelectric property
Technical Field
The invention belongs to the technical field of photovoltaic materials, and particularly relates to a DJ type two-dimensional double perovskite with narrow band gap, no lead, stability and excellent photoelectric property.
Background
Solar energy is a clean, safe and inexhaustible energy, and solar cell power generation is one of important means for utilizing solar energy, and is a first-choice technology which is acknowledged to relieve energy crisis and environmental pollution.
In recent years, organic-inorganic hybrid perovskite materials meet the requirements of batteries on high light absorption efficiency and high charge separation efficiency due to the excellent characteristics of broad spectrum absorption, low exciton binding energy, long charge transmission and the like. Meanwhile, the preparation of the soluble solution and the low price of raw materials meet the requirements of high efficiency and low cost in commercial application and draw great attention. As a result, perovskite cells have become the most potential "new star" in solar cells. Solar cells based on three-dimensional perovskites have achieved efficiencies (>25%) comparable to commercial silicon cells. However, the three-dimensional organic-inorganic hybrid perovskite is susceptible to various oxygen, water and ultraviolet rays under the atmospheric environment, and thus phase transition or phase decomposition occurs.
At present, the methods for improving the stability of three-dimensional perovskite mainly include: (1) by mixing ABX3Wherein the elements at A, B and X positions are mixed, such as FA, MA, Cs and the like at A position, Sn and Pb at B position are mixed, and I, Br and Cl at X position are mixed. The method can effectively release the internal stress in the structure, thereby improving the stability of the material; (2) by doping, e.g. incorporating cations DMA in A-position in three-dimensional phase+,GA+,En2+Etc. by introducing pseudohalogen ions, e.g. SCN, in the X position,BF4 ,PF6 And (4) plasma. The method improves the stability of the structure by introducing ions with stronger binding energy and enhancing the bonding capability among the ions; (3) the surface is modified by introducing additives, or in vivo defects are passivated to inhibit phase decomposition and ion migration caused by the defects. However, none of the above approaches fundamentally solves the problem of stability of the three-dimensional perovskite structure.
Low-dimensional perovskite, in particular two-dimensional Ruddlesden-popper (rp) organic-inorganic hybrid perovskite materials, have gained a lot of attention due to their high environmental stability. The general formula of the two-dimensional perovskite is R2An−1BnX3n+1Wherein R is a large-sized organic cation (such as a lipid or aromatic alkyl ammonium salt), mainly used as a separation layer in a two-dimensional perovskite structure; a, B and X are each independently of the otherOrganic cations, divalent metal cations and halide ions; n is the number of inorganic layers. The interlayer organic molecules in the two-dimensional perovskite structure are acted by Van der Waals force. The hydrophobic lipid or aromatic alkyl ammonium salt can improve the humidity stability of the two-dimensional perovskite. As early as 90 s in the last century, Mitzi et al synthesized various two-dimensional perovskite structures based on Pb, Sn, Ge and for large-size organic Cations (CH)3(CH2)3NH3 +(BA) and C6H5(CH2)2NH3 +(PEA)) has been demonstrated to improve the thermal and chemical stability of these structures, and the unique optical and electrical properties resulting from such structures have also been investigated. However, until 2014, Karunadasa et al first layered two-dimensional (PEA)2(MA)2[Pb3I10]The perovskite is applied to a solar cell, 4.73% of efficiency is obtained, and the perovskite can be stably stored for more than 40 days under the humidity of 52%. Similarly, Cao et al prepared an n =3 BA two-dimensional perovskite (BA)2(MA)3Pb3I13The solar cell can stably exist for more than 60 days under the humidity of 40%, and the cell efficiency of 4.02% is obtained. The reasons for the low efficiency of two-dimensional perovskite cells are mainly the following: (i) the quantum well effect present in two-dimensional perovskites thus results in a larger band gap ((PEA)) relative to three-dimensional perovskites2(MA)2[Pb3I10]: 2.1 eV); (ii) due to the space limitation effect of the two-dimensional perovskite and the larger dielectric mismatch between the large-size organic cations and the inorganic layer, the larger exciton binding energy (several hundred meV) is caused, so that the recombination of electron-hole pairs is increased, and the separation of photon-generated carriers is weakened; (iii) the existence of large-size organic cations between two-dimensional perovskite layers can also block the transmission of electrons between the layers and influence the charge transport of the device.
Although the stability of RP-type perovskites has been significantly improved over three-dimensional perovskites, such interlayer van der waals effects are still unstable in relatively harsh environments. Therefore, there is also a large room for improvement in the stability of two-dimensional RP perovskites. Meanwhile, there is still a possibility of further reduction in the problem that RP type two-dimensional perovskites have a large van der waals band gap.
Researchers have formed so-called Dion-jacobson (dj) two-dimensional perovskites by replacing a pair of organic molecules between layers by van der waals action by a divalent organic cation, whereby van der waals gaps of RP perovskites can be eliminated and structural stability can be improved. In 2016, Gardner group synthesized DJ type two-dimensional perovskite BDAPbI by using 2+ valent organic cations (1,4-diaminobutane, 1,6-diaminohexane, and 1,8-diaminooctane)4,HDAPbI4,ODAPbI4The band gaps were found to be 2.37 eV, 2.44 eV, and 2.55 eV, respectively. Wherein BDAPbI is adopted4The efficiency of the prepared cell was 1.08%. The divalent cation that was later used instead was Propane-1, 3-dimonium (pda), and the resulting cell efficiency value was 13%; the battery efficiency value prepared from ethylendiamine is 11.58%; the battery efficiency value prepared from Piperidinium was 7.32%, etc. Recently, Ahmad et al Prepared (PDA) (MA)3Pb4I13Two-dimensional perovskite and a cell efficiency of 13.3% was obtained. And the stability of the battery is also obviously improved. Experimental study shows unpackaged (PDA) (MA)3Pb4I13The efficiency of the battery is respectively reduced by 3% and 5% after 360h and 4000h in the atmospheric environment with the humidity of 40% -70%. Furthermore, the battery efficiency of 95% can be maintained after 168 hours under an extreme environment (the temperature is 85 ℃, and the humidity is 85%).
Meanwhile, in order to alleviate the toxicity problem of lead-based Perovskite Solar Cells (PSCs), various strategies have been explored to address APbX3The challenge of (2). Among single element substitutions of Pb elements including Ba, Sr, Ge and Sn, PSC based on Sn has made remarkable progress in the past two years. The Sn-based perovskite has a smaller band gap and is more beneficial to matching the spectrum of sunlight. Recently, the highest PCE of PSCs based on organic-inorganic hybrid tin-based perovskites has reached over 13%, much higher than any other lead-free perovskites. Although based on organic-inorganic hybrid Sn-based perovskites (e.g. FASnI)3、MASnI3) The PSCs of (A) have made great progress, but their productionInstability problem, easy to be exposed in air from Sn2+Oxidized to Sn4+Some attention has been raised. Furthermore, as another class of alternative to Pb, double perovskites utilize alternating 1+ and 3+ environmentally friendly cationic metals in place of two Pb2+A metal. The resulting structure has the general formula A2M+M3+X6。 M+And M3+Providing broad adjustability, M+The optional element is Na+、K+、Rb+、Cs+,Cu+、Ag+And Au+Etc. M3+The optional element is Y3+、Gd3+、Au3+、In3+、Tl3+、Sb3+And Bi3+And the like. Double perovskites with three-dimensional sterically connected octahedra have shown interesting physical properties and ideal "lead-free" components, which make them a unique class of hybrid materials. However, most of the synthesized double perovskites have a wide band gap (>1.9 eV) and the effective mass is also relatively large. These properties are mainly due to the mismatch of the angular momentum of the atomic orbitals, and the reported 3D Cs with direct band gap2AgInCl6 Have been shown to exhibit transition forbidden due to inversion symmetry. The relatively large band gap and transition forbidden property of the double perovskite are not beneficial to improving the performance of the double perovskite serving as a photovoltaic. To address these stability and toxicity issues simultaneously, two-dimensional layered double perovskites may be an effective strategy. First, two Pb (II) are completely replaced by B (I)/B (III) cations to eliminate the toxicity of Pb. Secondly, a two-dimensional layered double perovskite is formed by introducing divalent organic cations, so that the photoelectric property of the corresponding two-dimensional perovskite is improved. The results show that: some layered double perovskites show narrow band gap, better stability and direct band gap photoelectric properties, and are expected to become a new potential photovoltaic material.
Disclosure of Invention
The invention aims to provide a photovoltaic material with narrow band gap, high stability and high efficiency, namely DJ two-dimensional double perovskite.
The invention adopts the following technical scheme:
the DJ two-dimensional double perovskite with narrow band gap, no lead, stability and excellent photoelectric property is characterized in that the band gap of the DJ two-dimensional double perovskite is less than 2eV, and the general structural formula is BDA2M+M3+X8Wherein M is+Is Cu+Or Ag+,M3+Is Bi3+Or In3+And X is Br or I.
Furthermore, the DJ two-dimensional double perovskite with narrow band gap, no lead, excellent stability and excellent photoelectric property has the structure of BDA2CuBiBr8、BDA2AgInI8、BDA2CuBiI8Or BDA2CuInI8
Furthermore, the DJ two-dimensional double perovskite with narrow band gap, no lead, excellent stability and excellent photoelectric property has the structure of BDA2CuBiI8The bandgap is a direct bandgap of 1.58 eV.
The invention has the following beneficial effects:
in the invention, firstly, two Pb (II) are completely replaced by B (I)/B (III) cations to eliminate the toxicity of Pb. Secondly, a two-dimensional layered double perovskite is formed by introducing divalent organic cations, so that the photoelectric property of the corresponding two-dimensional perovskite is improved. The results show that: some layered double perovskites show narrow band gap, better stability and direct band gap photoelectric properties, and are expected to become a new potential photovoltaic material.
Compared with three-dimensional organic-inorganic hybrid lead-based perovskite, the two-dimensional double perovskite has unique advantages: on one hand, the toxicity of the Pb can be eliminated by replacing the Pb by 1+ and 3+ environmental-friendly metal elements; on the other hand, the performance and the stability of the photoelectric device can be simultaneously improved by reducing the dimension. Both phonon calculations and molecular dynamics simulations confirm BDA2CuBiI8 Has good stability. The electronic structure calculation shows that BDA2CuBiI8The semiconductor is a semiconductor, has a direct band gap of 1.58 eV, and is more beneficial to matching the spectrum of sunlight. The novel DJ double perovskite has obvious anisotropy, lower effective mass and lower exciton binding energy, and has Spectrum Limit Maximum Efficiency (SLME) and CH3NH3PbI3And (4) the equivalent. BDA2CuBiI8The unique properties of (a) make it a promising photovoltaic material for future PSC applications.
Drawings
Fig. 1 is a schematic structural diagram of a DJ two-dimensional double perovskite according to the present invention.
Fig. 2 is a schematic diagram of the replacement of Pb-based perovskites to non-Pb perovskites.
FIG. 3 is BDA2CuBiI8Different perspective side views of the structure.
FIG. 4 is BDA2CuBiI8Energy fluctuations over time in the AIMD simulation at 300K. BDA in 0 and 5 ps AIMD simulations2Initial and final structural diagrams of CuBiI 8.
FIG. 5 is BDA2CuBiI8The phonon spectrum of (1).
FIG. 6 is BDA2CuBiI8The band structure of the three calculation methods (a) is DFT-PBE, (b) is SOC + PBE, and (c) is HSE06+ SOC.
FIG. 7 is a BDA2CuBiI8Calculated absorption spectra of perovskites.
FIG. 8 is BDA2CuBiI8 The simulated theoretical maximum cell efficiency of (a) is "spectral limit maximum efficiency" (SLME) as a function of film thickness.
Detailed Description
In the work of the present invention, all calculations were performed by the VASP simulation package based on the density functional theory. The interaction between the nucleus and the electron is described by using PAW pseudopotential in the structure optimization process, and a Perew-Burke-Ernzerhof (PBE) functional under Generalized Gradient Approximation (GGA) is adopted in the process of processing the electron exchange correlation effect. The plane-wave cutoff energy (plane-wave cutoff energy) was 400 eV. To more accurately describe the inter-layer van der Waals forces, we used DFT-D3 correction. In thatkIn point sampling, the method of Monkhorst-Pack is adopted,kthe dot sampling density was chosen to be 4 × 4 × 4. Self-consistent precision is set to be that the total energy converges to 1.0 multiplied by 10 in the iteration process-5eV; the maximum force is 0.01 eV/A. Since the GGA + PBE approach tends to underestimate the bandgap value of the semiconductor,therefore, we used the HSE06 hybrid functional to correct the bandgap value. The existence of heavy elements in the perovskite, such as Bi and Sb, also has a self-selection orbital coupling effect, so that the SOC effect is considered. Finally, we determined that the method of HSE06+ SOC accurately calculated the band gap value and analyzed it in comparison with the calculated values of PBE and PBE + SOC. The dielectric constant of each structure is calculated by adopting a density functional perturbation theory; and analyzing the main bonding mode in the structure by adopting a computational crystal orbit Hamilton layout. The phonon spectrum is calculated by a finite difference ultrasonography. Wherein, the phonon spectrum under the room temperature condition obtains harmonic phonon-phonon interaction by utilizing a self-consistent ab initio lattice kinetic method. Finally, to evaluate the photovoltaic performance of the material studied, the theoretical limit efficiency of the solar cell based on this material, i.e. "Spectral Limit Maximum Efficiency (SLME)" was calculated.
Here, we have studied the BDA through a first principles computing system2M+M3+X8D-J type double calcium titanium different position (including monovalent metal M)+A trivalent metal M3+The bit, and the halogen is X) substitution has an effect on the photoelectric properties of the material. In particular, we consider M+ = Ag,Cu,K,Na,M3+Replacement of = Bi, In, Sb and X = Cl, Br, I, among 36 candidate compounds considered, where the band gap is less than 2eV, is suitable for a total of four for solar cells, including BDA2CuBiBr8,BDA2AgInI8,BDA2CuBiI8And BDA2CuInI8As shown in table 1. Wherein DJ two-dimensional double perovskite with smallest band gap and direct band gap is BDA2CuBiI8
TABLE 1BDA2M+M3+X8A double perovskite lattice constant and band gap with a band gap of less than 2 eV. I in parentheses indicates belonging to an indirect bandgap, and D in parentheses indicates belonging to a direct bandgap
Figure DEST_PATH_IMAGE001
1. Structure and stability
Through a material screening process calculated from de novo DFT, a novel 2D DJ type double perovskite BDA is proposed2CuBiX8In BDA2AgBiBr8The experimental results of (3) in which Ag was replaced with Cu. We first optimized the somatic BDA2CuBiI8The atomic structure of (2) is shown in FIG. 1. Body BDA2CuBiI8Triclinic space groups and lattice constants a = 8.58 a, b = 8.22 a, c = 9.59 a were used. The dual protonated cation BDA has been successfully demonstrated in a Cu-Bi-I system with interlayer spacing reduced to 9.59 a, as shown in fig. 3. Obviously, (BDA)2CuBiI8Belong to DJ-type layered perovskites which use short, doubly protonated cations rather than long, singly protonated cations. Smaller interlayer spacing (9.59 a) in DJ perovskites can promote charge transfer between inorganic layers compared to RP perovskites with long chain organic cations.
To evaluate the stability of the newly proposed two-dimensional double perovskite structure, we first calculated the decomposition energy of its possible decomposition pathway. A direct and dominant approach is to use the BDA2CuBiI8Decomposed into corresponding binary materials. Typically halide perovskites are synthesized by their reverse reaction. In particular, we define the calculated decomposition enthalpy as:
ΔH = 2E[BDAI2] + E[CuI] + E[BiI3] - E[BDA2CuBiI8];
BDA2CuBiI8→ 2BDAI2 + CuI + BiI3
i.e. decomposed binary product and BDA2CuBiI8Energy difference between perovskites. Here, the value of Δ H can reach 3.26 eV, which means that BDA2CuBiI8Perovskite decomposition requires energy production, which reflects BDA2CuBiI8Good stability is exhibited and positive values of Δ H are quite large. Meanwhile, in order to further study the dynamic stability of the layered double perovskite, a phonon band structure along a highly symmetrical direction was calculated, as shown in fig. 4. It is clear that there is no presence in all branches of the entire brillouin zoneIn the negative phonon vibration mode. Thus demonstrating the dynamic stability of the double perovskite. Even if no ghost frequencies in all acoustic branches ensure stability, the material may still become unstable with increasing temperature. To further evaluate the thermal stability of the novel layered double perovskites, a de novo molecular dynamics (AIMD) simulation was also performed. At a temperature of 300K, the total simulation time was 5.0 ps, with a time step of 1.0 fs. As shown in fig. 5, display (BDA)2CuBiI8The energy fluctuation of (a) does not change drastically. Furthermore, the structure shown in fig. 5 is neither dissociated nor severely damaged at 300K. Thus, MD calculations confirm that the proposed layered double perovskite also has good thermal stability, which can maintain structural stability at room temperature.
2. Electronic structure
To understand BDA2CuBiI8Further calculating the band structure and density of states. FIG. 6 summarizes the band structure diagrams for three calculation modes, e.g., PBE + SOC, and HSE06+ SOC. Notably, the calculation of the DFT-PBE mode shows that the Valence Band Maximum (VBM) is at X and the Conduction Band Minimum (CBM) is at Z in FIG. 4. The band gap was 1.49 eV, which is indirect type, excluding the Spin Orbit Coupling (SOC) effect in Table 1. Then, calculation of the SOC effect was studied in fig. 6 (b). The SOC effect was found to have a significant effect on the band gap, mainly due to the large mass of Bi. The band gap calculated using the PBE + SOC method was reduced to 0.87 eV. In addition, VBM and CBM are both located at the point of symmetry Z, and belong to the direct band gap. Furthermore, to obtain a better match with experimental results, we also performed calculations using the HSE + SOC functional, which is known to provide accurate bandgap estimates for most semiconductors. FIG. 6(c) shows BDA2CuBiI8Has a band gap of 1.58 eV at the Z point, belongs to a direct gap, and is very suitable for being used as a photovoltaic material in terms of the band gap.
BDAs were also calculated for understanding valence and conduction band compositions and their bonding characteristics2CuBiI8And the partial charge density in VBM and CBM. It is clear that VBM is contributed by hybridization between the Cu 3d orbital and the I4 p orbital. At the same time, passing through the crystalThe analysis of the body orbital Hamiltonian-Brugt (COHP) can conclude that VBM has strong Cu and I anti-bond characteristics. In addition, CBM is mainly derived from hybridization between the Bi 6 p orbital and the I4 p orbital. CBM has strong Bi and I anti-bonding characteristics. Finally, the DOS map of the BDA, including the C, N and H elements, shows that the BDA only affects DOS away from the VBM and CBM. It does not participate in the formation of VBM and CBM. It was concluded that BDA2CuBiI8The band gap of (a) is mainly affected by Bi, Cu and I.
3. Dielectric properties and carrier mass
The dielectric constant is an important parameter of semiconductors. The larger dielectric constant value can effectively facilitate screening defects and impurities, thereby improving the carrier transmission performance. Here, the static dielectric constant of this novel two-dimensional double perovskite is calculated in table 2. The static dielectric tensor is
Figure 102703DEST_PATH_IMAGE002
= 12
Figure DEST_PATH_IMAGE003
= 17.32 and
Figure 957527DEST_PATH_IMAGE004
= 6.27, their relatively high values being especially in the y-direction. Furthermore, it can be found that the dielectric tensor exhibits a strong anisotropy. This anisotropy is mainly due to the large difference in ion contribution(s) ((x Direction and z the direction is 191 percent,ydirection and z direction 276%). It is well known that the carrier effective mass of a material is an important parameter for photovoltaic applications. The carrier effective mass depends on the dispersion of the valence and conduction bands. The calculated effective hole and electron masses in the three directions are summarized in table 2. It is apparent that the out-of-plane effective mass in the Z (001/2) -X (1/201/2) and Z (001/2) -Y (01/21/2) directions is less than in the Z (001/2) -G (000) direction. Furthermore, the effective mass of holes and electrons is significantly greater than that of conventional lead-based perovskites. But the effective mass of the carriers of the two materials is relatively balanced, which is beneficial to the collection of the carriers as a novel photovoltaic material. This is achieved byIn addition, the minimum exciton binding energy E is determined by the calculated dielectric constant and effective massbEstimated to be 122.28 meV. Small EbIndicating that photo-induced carriers can dissociate rapidly. Overall, (BDA)2CuBiI8Has a large dielectric constant, excellent anisotropy, relatively low carrier effective mass, and exciton binding energy suitable for photovoltaic materials.
TABLE 2 dielectric constants calculated include electron contributions in different directions: (
Figure DEST_PATH_IMAGE005
) And ion contribution (
Figure 674947DEST_PATH_IMAGE006
) (ii) a Effective mass of electrons in conduction band and holes in valence band and exciton binding energy E in different directionsb (meV)
Figure DEST_PATH_IMAGE007
4. Light absorption and solar cell efficiency
Computing novel BDA2CuBiI8Perovskite and CH3NH3PbI3Absorption spectra of the perovskites to evaluate the optical absorption of the two-dimensional double perovskites. FIG. 8 demonstrates the interaction with lead-based CH3NH3PbI3In contrast, the layered two-dimensional perovskites have a fairly strong absorption edge, especially in the visible region. In addition, Cs2BiAgBr6Such double perovskites may have odd-even forbidden transitions from the valence band to the conduction band, severely affecting their light absorption. The forbidden transition is mainly due to inversion symmetry. Considering the BDA2CuBiI8With the same inversion symmetry, we compute the corresponding matrix elements. It is clear that the relatively high transition probability at the Z point does not show a parity transition forbidden resistance from the highest valence to the lowest conduction band. Thus, BDA2CuBiI8Perovskites have a direct band gap and demonstrate the absence of an odd-even forbidden transition that is detrimental to light absorption.
Coefficient of light absorptionIs an important parameter of photovoltaic materials, and has a great influence on the quantum efficiency of solar cells. To evaluate the theoretical maximum efficiency, the absorption coefficient and the absorption layer thickness are jointly considered. The "Spectrum Limited Maximum Efficiency (SLME)" is shown in fig. 8. Is obviously related to CH3NH3PbI3In contrast, BDA2CuBiI8Also has a relative SLME, with increasing film thickness. The SLME of the novel two-dimensional double perovskite reaches 31.7 percent and even exceeds CH when the film thickness is 1 mu m3NH3PbI3The value of (c). As the film thickness increased by 2 μm, its SLME value reached about 33%, and CH3NH3PbI3The value of (33%) is equivalent. This is due to the aforementioned CH3NH3PbI3Nearby absorption intensity and band gap. Thus, it is believed that BDA2CuBiI8Is a promising good photovoltaic material and shows a sharp increase in SLME with CH3NH3PbI3Very similar.
In summary, screening BDAs by first principles computing System2M+M3+X8The D-J type double-perovskite titanium has the potential to become a perovskite solar cell active material with excellent photoelectric properties. The research result shows that: BDA2CuBiBr8,BDA2AgInI8,BDA2CuBiI8And BDA2CuInI84 kinds of layered double perovskite materials with small band gaps (less than 2 eV) can be used as photovoltaic materials. Wherein, (BDA)2CuBiI8Layered double perovskites are the most promising perovskite photovoltaic materials. The BDA was confirmed by studies on the decomposition energy, phonon spectra and AIMD2CuBiI8Has good stability. Electronic structure calculation shows that the material not only has a very ideal direct band gap of 1.58 eV, but also has a large dielectric constant and a proper exciton binding energy. In addition, SLME can reach more than 32% under the film thickness of 1 μm, and is compatible with MAPbO perovskite MAPbI3And (4) the equivalent. This work can provide a promising narrow band gap and lead-free, stable DJ-type perovskite photovoltaic material for perovskite solar cells.

Claims (3)

1. A DJ two-dimensional double perovskite with narrow band gap, no lead, stability and excellent photoelectric property is characterized in that: the band gap of the DJ two-dimensional double perovskite is less than 2eV, and the general structural formula is BDA2M+M3+X8Wherein M is+Is Cu+Or Ag+,M3+Is Bi3+Or In3+And X is Br or I.
2. The DJ two-dimensional double perovskite with narrow band gap, no lead, excellent stability and excellent photoelectric property as claimed in claim 1, wherein: the structure of the DJ two-dimensional double perovskite is BDA2CuBiBr8、BDA2AgInI8、BDA2CuBiI8Or BDA2CuInI8
3. The DJ two-dimensional double perovskite with narrow band gap, no lead, excellent stability and excellent photoelectric property as claimed in claim 1, wherein: the structure of the DJ two-dimensional double perovskite is BDA2CuBiI8The bandgap is a direct bandgap of 1.58 eV.
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CN114958370A (en) * 2022-05-23 2022-08-30 闽都创新实验室 Two-dimensional chiral D-J type hybrid double perovskite crystal and preparation method and application thereof

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