Frasca Chiara, Alippi Paola, Schwiddessen Renè, Prashanthan Karunanantharajah, Nasti Giuseppe, Zuo Shengnan, Okash Ur Rehman Muhammad, Aldamasy Mahmoud Hussein, Putri Hartono Noor Titan, Musiienko Artem, Abate Antonio
Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Hahn-Meitner Platz 1, 14109 Berlin, Germany.
CNR-ISM, Consiglio Nazionale delle Ricerche, Istituto di Struttura della Materia, Via Salaria Km 29.3, I-00015 Monterotondo Stazione, Roma, Italy.
ACS Energy Lett. 2024 Dec 31;10(1):526-533. doi: 10.1021/acsenergylett.4c02974. eCollection 2025 Jan 10.
Tin-based perovskite solar cells offer a less toxic alternative to their lead-based counterparts. Despite their promising optoelectronic properties, their performances still lag behind, with the highest power conversion efficiencies reaching around 15%. This efficiency limitation arises primarily from electronic defects leading to self-p-doping and stereochemical activity of the Sn(II) ion, which distorts the atomic arrangement in the material. In this study, we investigate the effect of strontium doping in tin-based perovskite on the distortion of the material's structure and its optoelectronic properties. Using a combination of Density Functional Theory calculations and experiments, we demonstrate that strontium doping reduces p-doping and structural strain. This approach improves the efficiency from 6.3% in undoped devices to 7.5% in doped devices without relying on dimethyl sulfoxide, a harmful solvent for tin-based perovskites. This method could enable precise control of tin off-centering and self-p-doping, advancing the development of efficient and stable tin perovskite solar cells.
锡基钙钛矿太阳能电池为铅基钙钛矿太阳能电池提供了一种毒性较小的替代方案。尽管它们具有令人期待的光电特性，但其性能仍落后，最高功率转换效率约为15%。这种效率限制主要源于电子缺陷，这些缺陷导致自p型掺杂以及Sn(II)离子的立体化学活性，从而使材料中的原子排列发生扭曲。在本研究中，我们研究了在锡基钙钛矿中掺杂锶对材料结构扭曲及其光电特性的影响。通过结合密度泛函理论计算和实验，我们证明了锶掺杂可减少p型掺杂和结构应变。这种方法在不依赖二甲基亚砜（一种对锡基钙钛矿有害的溶剂）的情况下，将未掺杂器件的效率从6.3%提高到了掺杂器件的7.5%。该方法能够精确控制锡的偏离中心和自p型掺杂，推动高效稳定的锡钙钛矿太阳能电池的发展。
