### The Shift in Bandgap and Dielectric Constant Due to lattice Expansion in CH3NH3SnI3 Using FHI-aims

#### Abstract

Although methyl ammonium lead iodide, (CH_{3}NH_{3}PbI_{3}) has proven to be an effective photovoltaic material, there remains a main concern about the toxicity of lead, therefore determination of a lead free halide perovskite is of outstanding interest.Â Sn2+ metal cations are the most obvious substitute for Pb2+ in the perovskite structure because of the similar s2 valence electronic conï¬guration to Pb2+. Sn2+ can form a perovskite with a basic formula **ASnX _{3}** (A= CH

_{3}NH

_{3}and X = halide) because the ionic radius of Sn

^{2+}is similar to that of Pb

^{2+}. With the above similarity, methyl ammonium tin iodide CH

_{3}NH

_{3}SnI

_{3}is one of the common replacement for CH

_{3}NH

_{3}PbI

_{3}in the fabrication of organic-inorganic perovskite solar cells. FHI-aims code was used to perform the simulation of CH

_{3}NH

_{3}SnI

_{3}in this work. Geometry building, parameter optimization, determination of the best exchange functional, k-grid convergence test along with determination of equilibrium lattice constant and geometry relaxation for CH

_{3}NH

_{3}SnI

_{3}were carried out. An energy direct band gap of 1.051 eV was obtained, with an underestimation of 0.249 eV which amount to 19.2% when compared with experimental value. The lattice constant obtained using phonopy with ZPE is close to experimental reported values with an underestimation of 3.01%. The temperature dependent of lattice constant was studied in the temperature range of 0 to 318 K. At the same temperature range, shift in energy bandgap and dielectric constant due to lattice expansion was also investigated.

#### Keywords

#### Full Text:

DOWNLOAD PDF#### References

S. F. VÃ¶lker, S. Collavini and J. L. Delgado, Organic charge carriers for perovskite solar cells ChemSusChem 8 (18), 3012-3028 (2015).

A. Kojima, K. Teshima, Y. Shirai and T. Miyasaka, Organometal halide perovskites as visible-light sensitizers for photovoltaic cells. Journal of the American Chemical Society 131 (17), 6050-6051 (2009).

W. E. Sha, X. Ren, L. Chen and W. C. Choy, The efficiency limit of CH3NH3PbI3 perovskite solar cells. Applied Physics Letters 106 (22), 221104 (2015).

T. Oku, Crystal structures of CH3NH3PbI3 and related perovskite compounds used for solar cells,in Solar Cells-New Approaches and Reviews InTech, (2015).

A. Abate, Solar Cells Go Lead Free Joule (2017).

S. F. Hoefler, G. Trimmel and T. Rath, Progress on lead-free metal halide perovskites for photovoltaic applications: a review Monatshefte fur chemie 148 (5), 795-826 (2017).

Galadanci GSM and B. Garba, Computations of the Ground State Cohesive Properties Of AlAs Crystalline Structure Using Fhi-Aims Code IOSR Journal of Applied Physics 4 (5), 11 (2013).

P. Hohenberg and W. Kohn, Inhomogeneous Electron Gas Physical Review 136 (3B) (1964).

A. Usersâ€™Guide, Fritz Haber Institute ab initio molecular simulations: FHI-aims (2013).

J. Owolabi, M. Onimisi, S. Abdu and G. Olowomofe, Determination of Band Structure of Gallium-Arsenide and Aluminium-Arsenide Using Density Functional Theory Computational Chemistry 4 (03), 73-83 (2016).

V. E. Henrich and P. A. Cox, The surface science of metal oxides. Cambridge University Press, (1996).

Y. Jiao, F. Zhang and S. Meng, Dye sensitized solar cells Principles and new design, in Solar Cells-Dye-Sensitized Devices in Solar Cells-Dye-Sensitized Devices InTech, (2011).

L. Kavan, M. GrÃ¤tzel, S. E. Gilbert, C. Klemenz and H. J. Scheel, Electrochemical and Photoelectrochemical Investigation of Single-Crystal Anatase Journal of American Chemical Society 8 (26), 6716-6723 (1996).

F. Brivio, A. B. Walker and A. Walsh, Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles Apl Materials 1 (4), 042111 (2013).

Y. Yuan, R. Xu, H.-T. Xu, F. Hong, F. Xu and L.-J. Wang, Nature of the band gap of halide perovskites ABX3(A= CH3NH3,Cs; B = Sn, Pb; X= Cl, Br, I): First-principles calculations. Chin. Phys. B 24 (11), 5 (2015).

Y. Yamada, T. Nakamura, M. Endo, A. Wakamiya and Y. Kanemitsu, Photoelectronic Responses in Solution-Processed Perovskite CH3NH3PbI3 Solar Cells Studied by Photoluminescence and Photoabsorption Spectroscopy IEEE Journal of Photovoltaics 5 (1), 401-405 (2015).

L. Pedesseau, M. Kepenekian, D. Sapori, Y. Huang, A. Rolland, A. Beck, C. Cornet, O. Durand, S. Wang and C. Katan, Dielectric properties of hybrid perovskites and drift-diffusion modeling of perovskite cells. presented at the Physics, Simulation, and Photonic Engineering of Photovoltaic Devices V, (unpublished) (2016)

A. QuantumWise, ReferenceManual/index. html (2017).

N.-G. Park, Methodologies for high efficiency perovskite solar cells Nano convergence 3 (1), 1-13 (2016).

N. W. Ashcroft and N. D. Mermin, Solid State Physics College ed. Saunders College Publishing Fort Worth, (1976).

C. Christian, Christian, C., Tutorial IV: Phonons, Lattice Expansion, and Band-gap Renormalization Manuscript for Exercise Problems: Presented at the Hands-on Tutorial Workshop on ab Initio Molecular Simulations at Fritz-Haber-Institut der Max-Planck-Gesellschaft Berlin. (July, 2015).

S. Biernacki and M. Scheffler, Negative thermal expansion of diamond and zinc-blende semiconductors Negative thermal expansion of diamond and zinc-blende semiconductors Physical review letters 63 (3), 290 (1989).

V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter and M. Scheffler, Ab initio molecular simulations with numeric atom-centered orbitals Computer Physics Communications 180 (11), 2175-2196 (2009).

W. Setyawan and S. Curtarolo, High-throughput electronic band structure calculations: Challenges and tools. Computational Materials Science 49 (2), 299-312 (2010).

K. Franz and L. Sergey, Tutorial II: Periodic Systems Manuscript for Exercise Problems: Presented at the Hands-on Tutorial Workshop on ab Initio Molecular Simulations at Fritz-Haber-Institut der Max-Planck-Gesellschaft Berlin. (August, 2013).

G. Dolling and R. Cowley, The thermodynamic and optical properties of germanium, silicon, diamond and gallium arsenide Proceedings of the Physical Society 88 (2), 463 (1966).

P. Umari, E. Mosconi and F. De Angelis, Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 perovskites for solar cell applications Scientific reports 4, 4467 (2014).

### Refbacks

- There are currently no refbacks.

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

ISSN: 2394-3688

Â© Science Front Publishers