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 α-particle detection. The excellent photon absorption character and ultrahigh carrier mobility (μ_n = 2.26×10⁴ cm²/Vs, μ_p = 7.38×10³ cm²/Vs) of Cs₂TiI₆ 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 (α-particle) with excellent charge collection efficiency (CCE = 99.2%) and mobility-lifetime product (μτ_h = 1×10⁻³ cm²/V). Furthermore, to our surprise, the solar cell and α-particle detector based on Cs₂TiI₆ material are able to withstand ultrahigh fluence proton beam up to 10¹³ and 10¹⁵ p/cm² 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, α-particle detection and even their space application.

铅污染和长期稳定性是限制有机-无机卤化铅钙钛矿商业化的两个重要问题。在这项研究中，通过基于第一性原理计算结合漂移扩散模型和蒙特卡罗方法的创新多尺度模拟策略，在空位有序双钙钛矿 Cs ₂ TiI ₆上有了新的发现，这是一种潜在的无毒用于高性能太阳能电池和α粒子检测的稳定钙钛矿材料。优异的光子吸收特性和超高的载流子迁移率（μ _n = 2.26×10 ⁴ cm ² /Vs, μ _p = 7.38×10 ³ cm ²Cs ₂ TiI _{6 的}/Vs)为单结太阳能电池 (22.70%) 和单片全钙钛矿串联太阳能电池 (26.87%) 诱导超高功率转换效率 (PCE)。此外，即使在具有优异电荷收集效率（CCE = 99.2%）和迁移率寿命积（μτ _h = 1×10 ^-3 cm ² /V ）。此外，令我们惊讶的是，基于 Cs ₂ TiI ₆材料的太阳能电池和 α 粒子探测器能够承受高达 10 ¹³和 10 ¹⁵ p/cm ^{2 的}超高通量质子束分别，这有力地表明基于Cs ₂ TiI ₆材料的半导体器件能够应用于太空。从材料到器件的多尺度模拟表明，Cs ₂ TiI ₆钙钛矿在光伏电池、α粒子检测甚至空间应用方面具有巨大潜力。