Cs2TiI6: A potential lead-free all-inorganic perovskite material for ultrahigh-performance photovoltaic cells and alpha-particle detection

The lead contamination and long-term stability are the two important problems limiting the commercialization of organic-inorganic lead halide perovskites. In this study, through an innovative multi-scale simulation strategy based on the first-principle calculations coupling with drift-diffusion model and Monte Carlo method, a new discovery is shed on the vacancy-ordered double perovskite Cs2TiI6 , a potential nontoxic and stable perovskite material for high-performance solar cell and alpha-particle detection. The excellent photon absorption character and ultrahigh carrier mobility (mu(n) = 2.26x10(4) cm(2)/Vs, mu(p) = 7.38x10(3) cm(2) Ns) of Cs(2)Til(6) induce ultrahigh power conversion efficiency (PCE) for both single-junction solar cell (22.70%) and monolithic all-perovskite tandem solar cell (26.87%). Moreover, the outstanding device performance can be remained even in high energy charge particle detection (a-particle) with excellent charge collection efficiency (CCE = 99.2%) and mobility-lifetime product (pr h = 1x10(-3) cm(2)/V). Furthermore, to our surprise, the solar cell and a-particle detector based on Cs(2)Til(6) material are able to withstand ultrahigh fluence proton beam up to 10(13) and 10(15) p/cm(2) respectively, which strongly suggests that semiconductor devices based on Cs2TiI6 material are able to apply in the astrospace. The multi-scale simulation connecting from material to device reveals that Cs2TiI6 perovskite has the great potential for photovoltaic cells, a-particle detection and even their space application.

Automated summary

The discovery of the Cs2TiI6 perovskite material with excellent photon absorption and ultrahigh carrier mobility offers great potential for high-performance solar cells and alpha-particle detection. The material also demonstrates outstanding performance in withstanding high energy charge particles and suggests potential applications in astrospace.