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A DFT Study of Alkaline Earth Metal-Doped FAPbI₃ (111) and (100) Surfaces.

ABSTRACT: Density functional theory calculations have been performed to study the effect of replacing lead by alkaline earth metals on the stability, electronic and optical properties of the formamidinium lead triiodide (FAPbI₃) (111) and (100) surfaces with different terminations in the form of FAPb_1-xAE_xI₃ structures, where AE is Be, Mg or Ca. It is revealed that the (111) surface is more stable, indicating metallic characteristics. The (100) surfaces exhibit a suitable bandgap of around 1.309 and 1.623 eV for PbI₅ and PbI₆ terminations, respectively. Increases in the bandgaps as a result of Mg- and Ca-doping of the (100) surface were particularly noted in FAPb_0.96Ca_0.04I₃ and FAPb_0.8Ca_0.2I₃ with bandgaps of 1.459 and 1.468 eV, respectively. In the presence of Be, the band gap reduces critically by about 0.315 eV in the FAPb_0.95Be_0.05I₃ structure, while increasing by 0.096 eV in FAPb_0.96Be_0.04I₃. Optimal absorption, high extinction coefficient and light harvesting efficiency were achieved for plain and doped (100) surfaces in the visible and near UV regions. In order to improve the optical properties of the (111)-PbI₃ surface in initial visible areas, we suggest calcium-doping in this surface to produce FAPb_0.96Ca_0.04I₃, FAPb_0.92Ca_0.08I₃, and FAPb_0.88Ca_0.12I₃ structures.

SUBMITTER: RaeisianAsl M

PROVIDER: S-EPMC9822229 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature

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A DFT Study of Alkaline Earth Metal-Doped FAPbI3 (111) and (100) Surfaces.

RaeisianAsl Maryam M Sarabadani Tafreshi Saeedeh S de Leeuw Nora H NH

Molecules (Basel, Switzerland) 20230102 1

Density functional theory calculations have been performed to study the effect of replacing lead by alkaline earth metals on the stability, electronic and optical properties of the formamidinium lead triiodide (FAPbI3) (111) and (100) surfaces with different terminations in the form of FAPb1-xAExI3 structures, where AE is Be, Mg or Ca. It is revealed that the (111) surface is more stable, indicating metallic characteristics. The (100) surfaces exhibit ...[more]

PMID: 36615572

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Project description:Strategies for designing remarkable nonlinear optical materials using excess electron compounds are well recognized in literature to enhance the applications of these compounds in nonlinear optics. In this study, density functional theory simulations are performed to study alkali and alkaline earth metal-doped benzocryptand using the B3LYP/6-31G+(d, p) level of theory. Vertical ionization energies (VIEs), reactivity parameters, interaction energies, and binding energies exposed the thermodynamic stability of these complexes. FMO analysis revealed that HOMO is located on alkali metals having polarized electrons, which are easy to excite. The doping strategy enhanced the charge transfer with low bandgap energy in the range of 0.68-2.23 eV, which is lower than that of the surface BC (5.50 eV). Also, the lower transition energies and higher oscillator strength indicate that these complexes exhibit excellent electronic and optical properties. Non-covalent interaction analysis suggested the presence of van der Waals interactions between dopants and surface. IR analysis provided information about the frequencies of stretching vibrations present in the complexes due to different bonds. UV-vis analysis revealed that all the newly designed excess electron complexes are transparent in the UV region and possessed maximum absorption in the visible and NIR region, ranging from 753.6 to 2150 nm, which is higher than the surface (244 nm). Thus, these complexes have a potential for high-performance NLO materials in the applications of optics. Natural bond orbital analysis (NBO), transition density matrix (TDM), electron density difference map (EDDM), and density of state (DOS) analyses were also performed to study the charge transfer properties. Moreover, these complexes possessed remarkable optoelectronic properties due to a significant increase in the isotropic linear polarizability (α iso) in the range of 629.59-1423.23 au. Further, these systems demonstrated an extraordinary large total first hyperpolarizability (β tl) in the range of 3695.55-910 706.43 au. The rationalization of hyperpolarizability by the two-level model reflected a noteworthy increase in β tl because of low transition energies (ΔE) and high transition dipole moment (Δμ). Thus, our results showed that alkali and alkaline earth metal-doped BC might be a competitor for efficient nonlinear optical properties with practical applications in the area of optoelectronics.

Dataset Information

A DFT Study of Alkaline Earth Metal-Doped FAPbI₃ (111) and (100) Surfaces.

Publications

A DFT Study of Alkaline Earth Metal-Doped FAPbI<sub>3</sub> (111) and (100) Surfaces.

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