Band structure and absorption spectra of NH4XI3 (X = Pb, Mg) based hybrid Perovskite for UV ray protector and electrochromic materials applications

Agbaoye, Ridwan O.; Adebayo, G.A.; Kenmoe, Stéphane

doi:10.1016/j.jpcs.2020.109860

Cited by 4 publications

(10 citation statements)

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“…The density of states calculated without spin-orbit coupling shows a similar amount of available states, which results in sharp peaks around the 2 eV of the valence band, while smaller peaks that result from fewer states and relate to fewer bands in the band structure are reported in the total density of states. The projected density of states indicates that the iodine (I) p orbital is most responsible in the valence band, while the lead (Pb) p orbital shows dominance in the conduction band, which is in agreement with previous studies (Crespo, 2019;Agbaoye et al, 2020;Agbaoye et al, 2021). Hybridization of other orbitals accounts for the other available states as reported for the non-spin-orbit coupling-and the spin-orbit coupling-based density of states.…”

Section: Electronic Structuresupporting

confidence: 90%

“…However, the absorption coefficient of CH 3 NH 2 CH 3 PbI 3 recorded higher values along the visible and the near-infrared region, in agreement with the result of previous studies (Agbaoye et al, 2020;Agbaoye et al, 2021), and this compensates for the lower value of the absorption coefficient along the ultraviolet region, which suggests that CH 3 NH 2 CH 3 PbI 3 could have comparable solar cell efficiency with silicon. The absorption onset at 418 nm from the absorption coefficient of the 6 × 6 × 6 kpoint mesh-based BSE calculation agrees with the absorption onset at 3 eV in the absorption coefficient reported by Crespo (2019).…”

Section: Optical Absorptionsupporting

confidence: 90%

“…Alongside the band splitting, the spin-orbit coupling also reduces the bandgap gap by pushing the valence bands upward in the DFT band structure as shown in Figure 2, but both the valence band and the conduction band are pushed downward in the GW band structure calculation as shown in Figure 3. In the DFT band structure, the spin-orbit effect reduces the bandgap of CH 3 NH 2 CH 3 PbI 3 by 0.94 eV (65%), in agreement with previous studies (Filip and Giustino, 2014;Agbaoye et al, 2020;Agbaoye et al, 2021). Similarly, the effect of spin-orbit reduces the bandgap of the GW band structure by 1.15 eV (51%), similar to the bandgap difference of 1.18 eV reported by Filip and Giustino (Filip and Giustino, 2014).…”

Section: Electronic Structuresupporting

confidence: 90%

“…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: Electronic Structuresupporting

confidence: 90%