发现层状无铅钙钛矿太阳能吸收剂的阳离子嬗变。
Discovering layered lead-free perovskite solar absorbers cation transmutation.
作者信息
Chen Ming, Shan Zhicheng, Dong Xiaofeng, Liu Shengzhong Frank, Xu Zhuo
机构信息
Key Laboratory of Applied Surface and Colloid Chemistry, National Ministry of Education, Shaanxi Engineering Lab for Advanced Energy Technology, School of Materials Science and Engineering, Shaanxi Normal University, Xi'an, 710119, China.
School of Electric Power, Civil Engineering and Architecture, School of Physics and Electronics Engineering, State Key Laboratory of Quantum Optics and Quantum Optics Devices, Shanxi University, Taiyuan, 030006, China.
出版信息
Nanoscale Horiz. 2023 Mar 27;8(4):483-488. doi: 10.1039/d2nh00499b.
For the exploration of stable lead-free perovskites for solar cell applications, we propose a series of Dion-Jacobson (DJ) double perovskites with the formula BDAMMX (BDA = 1,4-butanediamine) by substituting two Pb in BDAPbI with an M (Na, K, Rb, Cu, Ag, and Au) and M (Bi, In, and Sb) pair. First-principles calculations demonstrated the thermal stabilities of all the proposed BDAMMX perovskites. The electronic properties of BDAMMX depend strongly on the choice of M + M and the structural archetype, and three out of 54 candidates with suitable solar band gaps and superior optoelectronic properties were selected for photovoltaic application. A highest theoretical maximal efficiency of over 31.6% is predicted for BDAAuBiI. The DJ-structure-induced interlayer interaction of apical I-I atoms is found to play a crucial role in promoting the optoelectronic performance of the selected candidates. This study provides a new concept for designing lead-free perovskites for efficient solar cells.
为了探索用于太阳能电池应用的稳定无铅钙钛矿，我们通过用M（Na、K、Rb、Cu、Ag和Au）和M（Bi、In和Sb）对取代BDAPbI中的两个Pb，提出了一系列化学式为BDAMMX（BDA = 1,4-丁二胺）的狄翁-雅各布森（DJ）双钙钛矿。第一性原理计算证明了所有提出的BDAMMX钙钛矿的热稳定性。BDAMMX的电子性质强烈依赖于M + M的选择和结构原型，并且从54个候选物中选择了3个具有合适太阳能带隙和优异光电性质的候选物用于光伏应用。预测BDAAuBiI的最高理论最大效率超过31.6%。发现DJ结构诱导的顶端I-I原子的层间相互作用在促进所选候选物的光电性能方面起着关键作用。这项研究为设计用于高效太阳能电池的无铅钙钛矿提供了一个新概念。
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