Teng Qiang, Shi Tingting, Zhao Yu-Jun
Department of Physics, South China University of Technology, Guangzhou, Guangdong, 510640, China.
Key Laboratory of Advanced Energy Storage Materials of Guangdong Province, South China University of Technology, Guangzhou, Guangdong, 510640, China.
Chemphyschem. 2019 Feb 18;20(4):602-607. doi: 10.1002/cphc.201801033. Epub 2019 Jan 23.
The long-term stability remains one of the main challenges for the commercialization of the rapidly developing hybrid organic-inorganic perovskite solar cells. Herein, we investigate the electronic and optical properties of the recently reported hybrid halide perovskite (CH ) NH PbI (AZPbI ), which exhibits a much better stability than the popular halide perovskites CH NH PbI and HC(NH ) PbI , by using density functional theory (DFT). We find that AZPbI possesses a band gap of 1.31 eV, ideal for single-junction solar cells, and its optical absorption is comparable with those of the popular CH NH PbI and HC(NH ) PbI materials in the whole visible-light region. In addition, the conductivity of AZPbI can be tuned from efficient p-type to n-type, depending on the growth conditions. Besides, the charge-carrier mobilities and lifetimes are unlikely hampered by deep transition energy levels, which have higher formation energies in AZPbI according to our calculations. Overall, we suggest that the perovskite AZPbI is an excellent candidate as a stable high-performance photovoltaic absorber material.
长期稳定性仍然是快速发展的有机-无机杂化钙钛矿太阳能电池商业化面临的主要挑战之一。在此，我们通过密度泛函理论（DFT）研究了最近报道的杂化卤化物钙钛矿（CH）NH PbI（AZPbI）的电子和光学性质，该钙钛矿表现出比常见的卤化物钙钛矿CH NH PbI和HC(NH) PbI更好的稳定性。我们发现AZPbI的带隙为1.31 eV，非常适合单结太阳能电池，并且其在整个可见光区域的光吸收与常见的CH NH PbI和HC(NH) PbI材料相当。此外，根据生长条件，AZPbI的电导率可以从高效的p型调节为n型。此外，根据我们的计算，AZPbI中的深能级跃迁不太可能阻碍电荷载流子迁移率和寿命，因为这些深能级跃迁具有更高的形成能。总体而言，我们认为钙钛矿AZPbI是一种作为稳定的高性能光伏吸收材料的优秀候选者。
