First-principles Study of Electronic Properties of Dimethyl-Ammonium Tin Triidostanate (II) Perovskite for Photo-voltaic Application in Solar Cell

International Journal of Applied Physics

© 2021 by SSRG - IJAP Journal

Volume 8 Issue 3

Year of Publication : 2021

Authors : Perpetua Jelimo Chemaoi, P.W.O Nyawere, C. M. Maghanga

10.14445/23500301/IJAP-V8I3P104

How to Cite?

Perpetua Jelimo Chemaoi, P.W.O Nyawere, C. M. Maghanga, "First-principles Study of Electronic Properties of Dimethyl-Ammonium Tin Triidostanate (II) Perovskite for Photo-voltaic Application in Solar Cell," SSRG International Journal of Applied Physics, vol. 8,  no. 3, pp. 20-23, 2021. Crossref, https://doi.org/10.14445/23500301/IJAP-V8I3P104

Abstract:

Metal-halide perovskites have emerged as a novel and promising photovoltaic materials for use in solar cells. In the current research, they are the potential light-harvesting mediums. The electronic properties of Dimethylammoniumtriodostanate (II) hybrid halide perovskites are of much importance and need to be studied because it can be a good light absorber material due to the wide bandgap exhibited. We employed the PBE-GGA exchange-correlation implemented in Quantum Espresso based on DFT to study the electronic properties. From the study, the band structure and energy bandgap of 2.7 ev a direct bandgap were obtained. The density of states (DOS) and the partial density of states( PDOS ) were also determined. It was found that the VBM major contributions are from I-5p and Sn-5s and little hybridization by Sn-5p. On the other hand, the CBM is significantly contributed from Sn-5p and I-5p and is little hybridized by I-5s. The band structure and the density of states (DOS) are important in analyzing the electronic properties of materials which are key in the use of DASNI3 as a solar cell material in photovoltaics.

Keywords:

Density, functional, theory, first, principle

References:

[1] Ahmed, N. M., Sabah, F. A., Abdulgafour, H. I., Alsadig, A., Sulieman, A., &Alkhoaryef, M., The effect of post-annealing temperature on the grain size of indium-tin-oxide for optical and electrical properties improvement. Results in Physics, 13 (2019) 102159.
[2] De Wolf, S., Holovsky, J., Moon, S. J., Löper, P., Niesen, B., Ledinsky, M., ...&Ballif, C., Organometallic halide perovskites: sharp optical absorption edge and its relation to photovoltaic performance. The journal of physical chemistry letters, 5(6) (2014) 1035-1039.
[3] Dunfield, S. P., ...& Moore, D. T., The role of dimethylammonium in bandgap modulation for stable halide perovskites. ACS Energy Letters, 5(6) (2020) 1856- 1864
[4] Eperon, G. E., Stone, K. H., Mundt, L. E., Schloemer, T. H., Habisreutinger, S. N., Dunfield, S. P., ... & Moore, D. T., The role of dimethylammonium in bandgap modulation for stable halide perovskites. ACS Energy Letters, 5(6) (2020) 1856-1864
[5] Fan, J., Jia, B., &Gu, M., Perovskite-based low-cost and high-efficiency hybrid halide solar cells. Photonics Research, 2(5) (2014) 111-120.
[6] Giannelis, E. P., Polymer layered silicate nanocomposites. Advanced materials, 8(1) (1996) 29-35.
[7] Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., ...&Wentzcovitch, R. M., QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of Physics: Condensed matter, 21(39) (2009) 395502.
[8] Goetzberger, A., Hebling, C., &Schock, H. W., Photovoltaic materials, history, status and outlook. Materials Science and Engineering: R: Reports, 40(1) (2003) 1-46.
[9] Gong, C., Kaplan, A., Benson, Z. A., Baker, D. R., McClure, J. P., Rocha, A. R., &Leite, M. S., Band structure engineering by alloying for photonics. Advanced Optical Materials, 6(17) (2018) 1800218.
[10] Hautzinger, M. P., Pan, D., Pigg, A. K., Fu, Y., Morrow, D. J., Leng, M., &Jin, S., Band edge tuning of two-dimensional Ruddlesden–Popper perovskites by A cation size revealed through nanoplates. ACS Energy Letters, 5(5) (2020) 1430-1437.
[11] Mattsson, A. E., Schultz, P. A., Desjarlais, M. P., Mattsson, T. R., & Leung, K.,Designing meaningful density functional theory calculations in materials science—a primer. Modelling and Simulation in Materials Science and Engineering, 13(1) (2004) R1.
[12] May, V., &Kühn, O., Charge and energy transfer dynamics in molecular systems. John Wiley & Sons., (2008).
[13] Philippe, B., Jacobsson, T. J., Correa-Baena, J.-P., Jena, N. K., Banerjee, A., Chakraborty, S., Cappel, U. B., Ahuja, R., Hagfeldt, A., Odelius, M., Rensmo, H., Valence Level Character in a Mixed Perovskite Material and Determination of the Valence Band Maximum from Photoelectron Spectroscopy: Variation with Photon Energy. J. Phys. Chem. C., 121 (2017) 26655−26666.
[14] Tan, H., Che, F., Wei, M., Zhao, Y., Saidaminov, M. I., Todorović, P., ...& Sargent, E. H.., Dipolar cations confer defect tolerance in wide-bandgap metal halide perovskites. Nature communications, 9(1) (2018) 1-10.