An Overview of the First Principles DFT Exploration of Various Properties of the Individual Layers of Perovskite Solar Cells

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An Overview of the First Principles DFT Exploration of Various Properties of the Individual Layers of Perovskite Solar Cells

June 8, 2021 Engineering 0

Perovskite solar cells have become the key to future improvements in photovoltaics due to their rapid growth in efficiency, and their attributes are of significant interest to the academic community. Due to its peculiar crystal structure, perovskites display a variety of fascinating properties, including ferroelectricity, superconductivity, magnetoresistance, birefringence, and piezoelectricity. Perovskite solar cell performance, on the other hand, has improved from 3.1 percent in 2009 to 24.4 percent in 2019. The physical, optical, and electrical properties of perovskite can be engineered and optimised selectively because a large number of elements can be assembled to produce perovskite structures. Theoretical and analytical modelling can provide high precision access to previously unknown structural features, opto-electronic characteristics, and operational parameters of these materials. Using software packages such as VASP, WIEN2k, and others, this study aims to explain a few capabilities of DFT hybrid functionals for investigating the electrical, structural, and optical properties of compounds that make up distinct layers of a perovskite solar cell. Doping’s effect on the electronic properties of distinct layers of perovskite solar cells, such as band gap, This paper also looks into visible light absorption, as well as the relaxation time of holes and electrons using DFT, to determine the best charge separation. The effects of employing G0W0+SOC approach-based DFT methods to add an intermediate band gap in the perovskite structure are also examined. A study of the influence of various inherent defects found in perovskite structures is also presented, utilising the VASP or WIEN2k software and DFT computations. With the help of selected material examples and representative interfaces, the importance of modelling the interfaces of multiple layers of perovskite solar cells with DFT packages is investigated.

Author (s) Details

K. Deepthi Jayan
Nirmalagiri College, Kannur University, Kannur, Kerala, 670701, India and Rajagiri School of Engineering & Technology(Autonomous), Rajagiri Valley, Kakkanad, Kochi, Kerala, 682039, India.

Varkey Sebastian
Nirmalagiri College, Kannur University, Kannur, Kerala, 670701, India.

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