Sa Rongjian, Liu Diwen, Chen Yiting, Ying Shaoming
Institute of Oceanography, Minjiang University, Fuzhou, Fujian 350108, P. R. China.
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, P. R. China.
ACS Omega. 2020 Feb 21;5(8):4347-4351. doi: 10.1021/acsomega.9b04484. eCollection 2020 Mar 3.
Perovskite solar cells based on multiple cations have shown excellent optoelectronic properties with high power conversion efficiency. Herein, the structural, electronic, and optical properties of mixed-cation mixed-metal perovskites MA Cs PbSnI were studied by employing the first-principles calculations for the first time. Our calculated results reveal that these perovskite materials possess direct band gaps in the range of 1.0-1.3 eV. Moreover, these compounds show excellent photovoltaic performance in terms of strong optical absorption coefficients compared with MAPbI. Particularly, they also exhibit good structural stability and decrement of lead content. These results demonstrated that mixed-cation mixed-metal perovskites may be potential candidates for high-efficiency light-absorbing materials.
基于多种阳离子的钙钛矿太阳能电池已展现出具有高功率转换效率的优异光电性能。在此，首次通过第一性原理计算研究了混合阳离子混合金属钙钛矿MA Cs PbSnI的结构、电子和光学性质。我们的计算结果表明，这些钙钛矿材料具有1.0 - 1.3 eV范围内的直接带隙。此外，与MAPbI相比，这些化合物在强光吸收系数方面表现出优异的光伏性能。特别地，它们还表现出良好的结构稳定性以及铅含量的降低。这些结果表明，混合阳离子混合金属钙钛矿可能是高效光吸收材料的潜在候选者。
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