A new and simple method for simulation of lattice mismatch on the optical properties of solar cells: A combination of DFT and FDTD simulations

•Simulation of lattice mismatch between different layers of the solar cell is performed by using a simple and new method.•Two types of lattice strains in the interface of layers are simulated in the calculations: simple and gradient strain.•Interlayer strain simulation is performed by combining calc...

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Bibliographic Details
Published in:	Solar energy Vol. 230; pp. 166 - 176
Main Authors:	Jamali, Atiyeh, Saffari, Mohaddeseh, Tagani, Meysam Bagheri, Rahimpour Soleimani, H.
Format:	Journal Article
Language:	English
Published:	New York Elsevier Ltd 01-12-2021 Pergamon Press Inc
Subjects:	Absorptance Absorptivity Circuits Density functional theory DFT Electron transport FDTD Finite difference time domain method Heterostructures Lattice strain Optical properties Optoelectronic devices Perovskite Perovskites Photovoltaic cells Short circuit currents Short-circuit current Simulation Solar cell Solar cells Solar energy Strain Solar cell Perovskite DFT FDTD Strain
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Summary:	•Simulation of lattice mismatch between different layers of the solar cell is performed by using a simple and new method.•Two types of lattice strains in the interface of layers are simulated in the calculations: simple and gradient strain.•Interlayer strain simulation is performed by combining calculations of density functional theory (DFT) and finite-difference time-domain (FDTD) techniques.•The effect of different thicknesses involved with strain on the cell photovoltaic parameters has been studied. Since controlling strain in different types of heterostructures devices causes the improvement of properties and functionalities in real devices, considering this matter is vital in simulation. In this paper, the impact of strain in the interface of different layers of solar cells has been investigated with density functional theory (DFT) and finite-difference time-domain (FDTD) techniques. We have simulated the complex issue of strain and relaxation of atomic layers by using a new, effective and simple method and using a precise meshing technique. The amplitude and region of the strain have been meshed to specific values. The lattice strain is included in both simple and gradient patterns in the theoretical simulations. The strain factor has been considered in two steps; between active layers in solar cells and between the active layer and the electron transport layer (ETL). DFT results indicate alterations in the structural and optical properties of the material as a function of strain. The results of DFT have been used in FDTD simulation. To describe this new method, we used perovskite as the active layer in the solar cell. We realized that the electric and optical parameters such as short circuit current density, absorptance, and reflectance of strained solar cells are different in comparison to strain free cells, and applying strain to the contacting layers in the solar cell alters the optoelectronic properties of the device.
ISSN:	0038-092X 1471-1257
DOI:	10.1016/j.solener.2021.10.021