Hirshfeld Analysis and Perovskite Stability

Materials Informatics is a data-driven approach to discovery in Materials Science and Engineering. The work typically consists of coding scripts and mining materials databases which contain point data, long data, and multidimensional manifold-like data. My work is developed mostly in R/RStudio, followed by Python, C++ and Shell script.

Perovskites are a promising, low cost and highly efficient resource in photovoltaics. Since the first perovskite solar cells were developed, in 2009, the technology has been rapidly improving, reaching power conversion efficiency above 20% in 2016. Some of the key attractive qualities that HOIPs present are their long carrier lifetime, long diffusion length and crystalline defect tolerance, broad absorption range and high carrier mobility and light absorption capability. However, fast degradation and lead dependency remain as challenges for the development of HOIP photovoltaic devices and their commercialization.

The initial motivation of the research was to accelerate the discovery of stable, non-toxic hybrid organic-inorganic perovskites (HOIP) by exploring structural and qualitative properties of HOIP classes through Hirshfeld surface analysis and fingerprint analysis tools, simultaneously correlating the material features to crystal structure and bonding characteristics.

Example of Hirshfeld surface for Ethylammonium Germanium Fluoride.

Example of fingerprint for Ethylammonium Germanium Fluoride, nbins = 50.