Deng Xinxin, Zhang Zhesi, Zhang Zili, Wu Yunyi, Song Hongzhou, Li Huanxin, Luo Bingcheng
College of Science, China Agricultural University, Beijing, 100083, China.
Hunan Red Solar Photoelectricity Science and Technology Co., LTD., National Engineering Research Center of Photovoltaic Equipment (NCPVE), Changsha, 410000, China.
Adv Sci (Weinh). 2024 Dec;11(45):e2407751. doi: 10.1002/advs.202407751. Epub 2024 Oct 11.
Lead-based organic-inorganic hybrid perovskites show promise as photovoltaic materials due to their high energy conversion efficiencies. However, concerns regarding lead toxicity and the poor environmental and operational stability of the organic cationic group have limited their widespread application. To address these challenges, the design of all-inorganic lead-free halide perovskites offers potential solutions for photovoltaic applications. Here, two layered perovskite derivatives, RbMoCl and RbMoBr, are explored, and their electronic, structural, and photovoltaic properties are analyzed using advanced theoretical calculations. RbMoBr exhibits a suitable direct bandgap of 1.60 eV, making it a promising candidate for use as a light absorber in low-cost, high-efficiency solar cells. On the other hand, RbMoCl demonstrates a wide direct bandgap exceeding 1.70 eV, positioning it as a viable option for use as a top cell in tandem photovoltaic systems alongside silicon. Both materials display ideal optical properties in the visible light region and hold promise as excellent inorganic lead-free perovskite alternatives.
基于铅的有机-无机杂化钙钛矿因其高能量转换效率而有望成为光伏材料。然而，对铅毒性的担忧以及有机阳离子基团较差的环境和操作稳定性限制了它们的广泛应用。为应对这些挑战，全无机无铅卤化物钙钛矿的设计为光伏应用提供了潜在解决方案。在此，研究了两种层状钙钛矿衍生物RbMoCl和RbMoBr，并使用先进的理论计算分析了它们的电子、结构和光伏性质。RbMoBr表现出合适的1.60电子伏特直接带隙，使其成为低成本、高效率太阳能电池中用作光吸收体的有前途的候选材料。另一方面，RbMoCl表现出超过1.70电子伏特的宽直接带隙，使其成为与硅一起用作串联光伏系统顶电池的可行选择。这两种材料在可见光区域都表现出理想的光学性质，有望成为优秀的无机无铅钙钛矿替代品。
