Unraveling the Stable Phase, High Absorption Coefficient, Optical and Mechanical Properties of Hybrid Perovskite CH3NH3PbxMg1–xI3: Density Functional Approach

Agbaoye, Ridwan O.; Akinlami, J. O.; Afolabi, T. Adeniyi; Adebayo, G.A.

doi:10.1007/s10904-019-01187-z

Cited by 17 publications

(22 citation statements)

References 67 publications

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“…The structure of the perovskite cubic cage is similar to the conventional perovskite structure modeled in previous articles (Filip and Giustino, 2014;Lang et al, 2014;Agbaoye et al, 2020;Agbaoye et al, 2021), with the Pb atom placed at the edge of the crystal, forming an octahedra with the I 3 atoms and the organic cation placed in the middle of the cubic cage (Filip and Giustino, 2014; Lang et al, 2014). At the same time, the dimethylammonium ion (CH 3 NH 2 CH 3 ) + is optimized such that the amino group (H-N-H) and the methyl group (H-C-H 2 ) have a bond angle of 109.40 and 109.50, respectively.…”

Section: Structure Of Ch 3 Nh 2 Ch 3 Pbisupporting

confidence: 65%

“…The CH 3 NH 2 CH 3 PbI 3 structure was modeled after the ideal cubic perovskite structure, where the lead (Pb) atom occupies the (0.0, 0.0, 0.0) position, the iodine (I) atoms occupy the (0.5, 0.0, 0.0), (0.0, 0.5, 0.0), and (0.0, 0.0, 0.5) positions in units of lattice vectors, while the dimethylammonium cation (CH 3 NH 2 CH 3 ) + was placed in the middle of the cubic cage at (0.5, 0.5, 0.5) (Agbaoye et al, 2020;Agbaoye et al, 2021). The final structure is such that the NH 2 points toward the upper part of the cubic cage, while the two CH 3 arms point downward toward the sides of the cubic cage.…”

Section: Computational Proceduresmentioning

confidence: 99%

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Bandgap Correction and Spin-Orbit Coupling Induced Absorption Spectra of Dimethylammonium Lead Iodide for Solar Cell Absorber

et al. 2021

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The search for stable and highly efficient solar cell absorbers has revealed interesting materials; however, the ideal solar cell absorber is yet to be discovered. This research aims to explore the potentials of dimethylammonium lead iodide (CH3NH2CH3PbI3) as an efficient solar cell absorber. (CH3NH2CH3PbI3) was modeled from the ideal organic–inorganic perovskite cubic crystal structure and optimized to its ground state. Considering the spin-orbit coupling (SOC) effects on heavy metals, the electronic band structure and bandgaps were calculated using the density functional theory (DFT). In contrast, bandgap correction was achieved by using the GW quasiparticle methods of the many-body perturbation theory. The optical absorption spectra were calculated from the real and imaginary dielectric tensors, which are determined by solving the Bethe–Salpeter equations of the many-body perturbation theory. Spin-orbit coupling induces band splitting and bandgap reduction in both DFT and GW methods, while the GW method improves the DFT bandgap. We report a DFT band gap of 1.55 eV, while the effect of spin-orbit coupling reduces the bandgap to 0.50 eV. Similarly, the self-consistent GW quasiparticle method recorded a bandgap of 2.27 eV, while the effect of spin-orbit coupling on the self-consistent GW quasiparticle method reported a bandgap of 1.20 eV. The projected density of states result reveals that the (CH3NH2CH3PbI3) does not participate in bands around the gap, with the iodine (I) p orbital and the lead (Pb) p orbital showing most prominence in the valence band and the conduction band. The absorption coefficient reaches 106 in the ultraviolet, visible, and near-infrared regions, which is higher than the absorption coefficient of CH3NH3PbI3. The spectroscopic limited maximum efficiency predicts a high maximum efficiency of about 62% at room temperature and an absorber thickness of about 10–1 to 102 μm, suggesting that (CH3NH2CH3PbI3) has an outstanding prospect as a solar cell absorber.

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Section: Structure Of Ch 3 Nh 2 Ch 3 Pbisupporting

confidence: 65%

Section: Computational Proceduresmentioning

confidence: 99%

Bandgap Correction and Spin-Orbit Coupling Induced Absorption Spectra of Dimethylammonium Lead Iodide for Solar Cell Absorber

et al. 2021

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“…Owing to the thickness of the glass substrate (0.7 mm), the MgF 2 basically serves as an antireflection layer to lower the reflectance at the air/glass transition without affecting the optical properties on the opposite side ("ITO-side") of the substrate. In view of the very high absorption coefficient in the spectral region between 400 and 500 nm of many halide perovskites used for solar cells, [19][20][21] we assume that all the light, that is finally coupled (transmitted) into the perovskite, will be absorbed. Therefore, we consider the stack shown in Figure 2a to be sufficient and additional layers (charge transport layers and electrode) on top of the perovskite are not expected to substantially alter the result.…”

Section: Resultsmentioning

confidence: 99%

The Optical Origin of Near‐Unity External Quantum Efficiencies in Perovskite Solar Cells

et al. 2021

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With the emergence of highly efficient perovskite solar cells in both single‐ and multijunction architectures, there is an abundance of reports of extremely high external quantum efficiencies (EQE) up to 98%. Typically, the spectral maximum of the EQE is found in the range between 400 and 500 nm, which is even more surprising, as the transmittance of typically used indium tin oxide (ITO)/glass substrates does not exceed 90% in this wavelength range. Herein, the root cause of the high EQE values by a combination of experimental data and optical simulations is analyzed and explained. It is shown that the high refractive index of the perovskite absorber is strongly increasing the transmittance of incident light into the active perovskite layer, while the spectral distribution and ultimately the spectral position of the peak in the transmittance spectrum are strongly affected by the thickness and optical properties of the underlying transparent electrode.

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“…Beyond the Snand Pb-based low-dimensional hybrid perovskites, there are a handful of other types of low-dimensional hybrid perovskites based on transition metals such as Cu, Mn, Fe, Cd that have been used in the photovoltaic devices and attracted the attention due to their interesting properties and structures. [120][121][122] However, to date, there has been few reports on them applied in the transistor devices, which will be required the further investigations. Therefore, we mainly introduce the Pb-and Snbased low-dimensional hybrid perovskite FETs below.…”

Section: Research Progress For Low-dimensional Perovskite Fetsmentioning

confidence: 99%

Low‐Dimensional Hybrid Perovskites for Field‐Effect Transistors with Improved Stability: Progress and Challenges

Liang

Zheng

2020

Adv Elect Materials

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Hybrid perovskites have attracted considerable attention due to their excellent optoelectronic properties and facile processing. Beyond their wide usage in various energy‐related devices and optoelectronic applications, in particular photovoltaic cells, these materials have also been employed as active candidates in field‐effect transistors (FETs). However, the low stability of these materials is still a substantial challenge for their applications and commercialization. Low‐dimensional (two‐ or quasi‐two‐) perovskites, which are formed by introducing larger organic amine groups into the perovskite structure, not only offer great potential for the development of high stability devices, but also achieve higher field‐effect mobility due to the low ion migrations at room temperature. To date, the emerging low‐dimensional perovskite FETs have already gained unprecedented developments. This review mainly summarizes and evaluates the recent progress on low‐dimensional perovskite FETs and proposes solutions for the possible challenges. First, along with the detailed comparisons, the advantages of low‐dimensional perovskites that can overcome the demerits of conventional 3D perovskites for FETs are presented in detail. Thereafter, the achievements and development of low‐dimensional perovskite‐based FETs are briefly reviewed, followed by the discussion of field‐effect mobility and other challenges and opportunities of low‐dimensional perovskites for FETs. Finally, a summary and outlook are given.

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Unraveling the Stable Phase, High Absorption Coefficient, Optical and Mechanical Properties of Hybrid Perovskite CH3NH3PbxMg1–xI3: Density Functional Approach

Cited by 17 publications

References 67 publications

Bandgap Correction and Spin-Orbit Coupling Induced Absorption Spectra of Dimethylammonium Lead Iodide for Solar Cell Absorber

Bandgap Correction and Spin-Orbit Coupling Induced Absorption Spectra of Dimethylammonium Lead Iodide for Solar Cell Absorber

The Optical Origin of Near‐Unity External Quantum Efficiencies in Perovskite Solar Cells

Low‐Dimensional Hybrid Perovskites for Field‐Effect Transistors with Improved Stability: Progress and Challenges

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