The Optical Properties and Spectroscopic Limited Maximum Efficiency of SnO2 Polymorphs for Solar Cell Applications: A First-Principles Analysis

Considering the significant interest in the synthesis and various properties of the polymorphs of tin dioxide (SnO2), they are still comparatively rare in modern photovoltaic techniques. The hybrid organic-inorganic lead perovskites have triggered a revolution among solar cell researchers due to their low cost and ultrahigh power conversion efficiency. In this research, the optical properties of seven stable polymorphs (Balakrishnan Kanimozhi et al. ACS omega 7, 12 (2022): 10382-10393) of SnO2 have been investigated using first-principles approaches. The effective mass of stable SnO2 polymorphs has been computed and it is found to vary depending on the specific polymorph and the direction in which it is measured. Moreover, the spectroscopic limited maximum efficiency (SLME) of SnO2 polymorphs was also computed and compared to that of other efficient perovskite solar cells. Both Pnnm and Pbca have equivalent efficiency in comparison to the rutile polymorph. Three of the seven stable polymorphs are effective in solar cell applications. This study is the very first attempt to examine the atomic structure and electronic properties of various SnO2 polymorphs using X-ray absorption near-edge spectroscopy (XANES) at both the Sn-K-edge and O-K-edge wavelengths. Our findings, as mentioned in this paper, may be an important advancement in the understanding of these materials, thereby facilitating the development of more efficient photovoltaic devices.