First-principles study on optic-electronic properties of doped formamidinium lead iodide perovskite

摘要

We have discussed the materials of solar cell based on hybrid organic–inorganic halide perovskites with formami-dinium (NH2CH = NH+2 or FA) lead iodide. Firstly, we build the structure of formamidinium lead iodide (FAPbI3) by using the material studio. By using the first-principles calculations, the energy band structure, density of states (DOS), and partial DOS (PDOS) of the hydrazine-iodide lead halide are obtained. Then, we theoretically analyze a design scheme for perovskite solar cell materials, published in [Science 354, 861 (2016)], with the photoelectric conversion efficiency that can reach 20.3％. Also, we use non-toxic elements to replace lead in FAPbI3 without affecting its photoelectric conversion efficiency. Here in this work, we explore the energy band structure, lattice constant, light absorption efficiency, etc. Af-ter the Ca, Zn, Ge Sr, Sn, and Ta atoms replacing lead (Pb) and through comparing the spectral distributions of the solar spectrum, it can be found that FAGeI3, FASnI3, and FAZnI3 have better absorbance characteristics in the solar spectrum range. If the band gap structure is taken into account, FAGeI3 will become an ideal material to replace FAPbI3, although its performance is slightly lower than that of FAPbI3. The toxicity of Pb is taken into account, and the Ge element can be used as a substitute element for Pb. Furthermore, we explore one of the perovskite materials, i.e., FA0.75Cs0.25Sn0.25Ge0.75I3 whose photovoltaic properties are close to those of FA0.75Cs0.25Sn0.5Pb0.5I3, but the former does not contain toxic atoms. Our results pave the way for further investigating the applications of these materials in relevant technologies.