【摘要】 近年来，有机无机卤化钙钛矿材料由于成本低和效率高等优点成为新一代太阳能电池的研究热点。本文采用第一性原理计算方法，对新型钙钛矿材料AZBI₃（B=Pb, Sn, Ge）和AZSnI_3-yBr_y（y=1, 2, 3）的结构、稳定性、电子性质和光学性质进行了研究。通过计算各个体系的容差因子（τ）、八面体因子（μ）和形成能估计了6种钙钛矿材料的结构稳定性和热力学稳定性，从而明确B位Sn/Ge取代和X位Br/I掺杂对材料稳定性的影响。电子结构的计算显示出，B位Sn/Ge取代和X位的Br/I掺杂降低了体系的带隙值，使得AZSnI₃、AZGeI₃和AZSnI₂Br的带隙达到了单节太阳能电池材料的理想带隙范围。此外，该6种钙钛矿材料的光学性质研究表明，B位Sn/Ge取代和X位的Br/I掺杂同样改善了其光学性质，其中AZSnI₃和AZSnI₂Br钙钛矿材料的吸收光谱覆盖了整个可见光区且均有较高的吸收强度。因此，它们很可能成为太阳能电池的优秀候选材料。更多还原

【Abstract】 Recently, organic-inorganic halide perovskite has received much attention because of its low cost and high efficiency in solar cells. Herein, we have performed the first-principles investigation to explore the structure, stability, electronic properties, and optical properties of AZBI₃（B = Pb, Sn, Ge） and AZSnI_3-yBr_y（y = 1, 2, 3） perovskites. The tolerance factor（τ）, octahedral factor（μ）, and formation energies were calculated to evaluate the structural thermodynamic stability of six perovskites. The band gap and structures have been obtained, indicating that Sn/Ge replacement and Br-doping decrease the band gap. Similarly, B-site replacement and X-site doping affect the optical properties. All the absorption spectra of six perovskites cover the visible light region, and AZSnI₃/AZSnI₂ Br perovskites are the most outstanding. They are likely to be good candidates for use in solar cells.更多还原