论文标题
一项关于ABBR3（A = CS，RB，K，Na; B = GE，SN）的第一原理研究卤化物钙钛矿用于光伏应用
A First-principles study on ABBr3 (A = Cs, Rb, K, Na; B = Ge, Sn) halide perovskites for photovoltaic applications
论文作者
论文摘要
近年来，基于卤化物的钙钛矿太阳能电池已受到密集的关注，并显示出高达25.8％的功率转化效率。关于PB的毒性和有机元素的不稳定性，所有无机无铅钙钛矿（ILP）已被广泛研究以实现可比或更大的光伏性能。为了开发ILP作为太阳能电池应用的替代方案，我们进行了ABBR3 Perovskites（A = CS，RB，K和Na以及B = SN和GE）的第一原理计算。系统地研究了结构，电子和光学特性，以探测光伏应用中的潜力。所有这些ILP在1.10至1.97 eV范围内表现出直接带隙，对吸收太阳能非常有益。此外，这些ILP在整个UV-VIS光谱中表现出明显的光学吸收（超过105 cm-1）。这些结果将有助于设计高效的无铅钙钛矿太阳能电池。
In recent years, halide perovskite-based solar cells have received intensive attention, and demonstrated power conversion efficiency as high as 25.8%. With regard to the toxicity of Pb and the instability of organic elements, all inorganic lead-free perovskites (ILPs) have been extensively studied to achieve comparable or greater photovoltaic performance. In order to develop ILPs as an alternative for solar cell applications, we performed first-principles calculations of ABBr3 perovskites (A = Cs, Rb, K, and Na, and B = Sn, and Ge). Structural, electronic, and optical properties were systematically studied to probe the potentiality in photovoltaic applications. All these ILPs exhibited a direct bandgap in the range of 1.10 to 1.97 eV, highly beneficial for absorbing solar energy. Furthermore, these ILPs demonstrated significant optical absorption (over 105 cm-1) in the whole UV-Vis spectrum. These results will be helpful for designing highly efficient lead-free perovskite solar cells.
