Absorption coefficients data of lead iodine perovskites using 14 different organic cations

This Data article presents the absorption coefficients of Lead Iodine perovskites using 14 different organic cations. In addition, the absorption coefficients have been split into inter-atomic species components in order to quantify all of the contributions. For more details on the methodology, interpretation and discussion, refer to the full length article entitled “Effect Of the organic cation on the optical properties of lead iodine perovskites”. https://doi.org/10.1016/j.solmat.2019.110022 Data may be useful for future research, and to identify the contribution of different species to the absorption.


Data
The data and figures shown below represent the total and split absorption coefficients of 14 organic cations of lead iodine perovskites. The total absorption coefficients a TOT have been split into interatomic species components a TOT ¼ A 12 þ A 34 . The first termA 12 ¼ P A P B a AB involves intra-species (A ¼ B) and inter-species (AsB) contributions, and the A 34 term involves 3-species (AsBsC) and 4-species (AsBsCsD) contributions. It allows to quantify and split into contributions other properties related to the absorption of radiation. In Figs inter-species, and A 34 the 3-and 4-species contributions to the total absorption coefficient a TOT . The datafiles were deposited at zenodo repository (https://doi.org/10.5281/zenodo.3335833), and they contains the raw date corresponding to the total absorption coefficients for the 14 organic cations described in Table 1.

Experimental design, materials, and methods
The methodology, interpretation and discussion are described in reference [1]. In Table 1 are shown the 14 organic cations (A) for the lead iodine perovskites APbI 3 , and in Figs. 1e14 the total and split absorption coefficients.
The data has been obtained according to the following process: (i) The electronic properties were obtained from first-principles calculations based on densityfunctional theory. (ii) Using the energies and the occupation of the states obtained previously, and additionally calculating the transition probabilities, the optical properties were obtained from the imaginary part of the dielectric function within the random phase approximation. (iii) From the dielectric function, and using the Kramers-Kronig relationships, the total absorption coefficients were obtained.
Specifications Table   Subject Energy Specific subject area Renewable Energy, Sustainability and the Environment Type of data Table and Figures  How data were acquired They have been obtained from first principles in two steps: (i) the electronic properties are obtained from first-principles calculations based on density-functional theory, and (ii) the optical properties were obtained from the imaginary part of the dielectric function.

Data format
Raw and analysed Experimental factors The imaginary part of the dielectric function was calculated within the random phase approximation. The absorption coefficients and other optical properties were obtained from the imaginary part of the dielectric function using the Kramers-Kronig relationships. Later, they were split into inter-species, intra-species, 3-species and 4species contributions Experimental features The absorption coefficients of Lead Iodine perovskites using 14 different organic cations were obtained using first principles calculations. Later, they were split as a many-specie expansion.

Value of the data
The total absorption coefficients can serve as reference for experimental results in perovskites with different organic cations.
The inter-atomic species components of the absorption coefficients allows to analyze the optical characteristics that the substitution of Pb by another element should satisfy to maintain a high absorption capacity. The total absorption coefficients can be used to obtain efficiencies of solar cells.   2. Same legend as that in Fig. 1, but for A ¼ Di. Fig. 3. Same legend as that in Fig. 1, but for A ¼ Tr. Fig. 4. Same legend as that in Fig. 1, but for A ¼ Te. Fig. 5. Same legend as that in Fig. 1, but for A ¼ Pr. Fig. 6. Same legend as that in Fig. 1, but for A ¼ Is. Fig. 7. Same legend as that in Fig. 1, but for A ¼ Ac. Fig. 8. Same legend as that in Fig. 1, but for A ¼ Im. Fig. 9. Same legend as that in Fig. 1, but for A ¼ Az. Fig. 10. Same legend as that in Fig. 1, but for A ¼ Fo. Fig. 11. Same legend as that in Fig. 1, but for A ¼ Gu.   (iv) The total absorption coefficients were split into inter-species, intra-species, 3-species and 4species contributions according to the process described in the previous section.
A remarkable feature of the previous figures is that almost all organic lead iodine perovskites absorption coefficients are qualitatively similar. For energies close to the bandgaps, the main contribution to the absorption coefficient is from the PbePb intra-species transitions. With the increase in the photon energy above the energy bandgaps, the IeI and PbeI contributions, and the contributions of 3 and 4 species begin to be as important as the PbePb contribution. The exception is for the Hy 1 cation with a larger energy bandgap than the rest of the perovskites. Note that the organic cation atoms almost do not contribute to the intra-and inter-species terms. In the 3 and 4 species terms are included the organic cation contributions. Therefore, summarizing the data: (i) the absorption properties do not vary considerably, except for the Hy 1 cation; (ii) the organic cations do not directly contribute to the optical properties via intra-and inter-species terms, but indirectly through of the 3 and 4 species terms for energies above the energy bandgap.