First-principle Study of Electronic and Optical Properties of Inorganic Perovskite Cs2SnI6 for Solar Cells

被引：0
|
作者：
Lu H.-D. [1 ]
Wang J.-L. [2 ]
Tie S.-N. [1 ]
Liu J. [1 ]
机构：
[1] New Energy Industry Research Center, Qinghai University, Xining
[2] Department of Basic Teaching Research, Qinghai University, Xining
来源：
Faguang Xuebao/Chinese Journal of Luminescence | 2020年 / 41卷 / 05期
关键词：
Electronic structure; First-principles; Optical properties; Perovskite solar cells;
D O I：
10.3788/fgxb20204105.0557
中图分类号：
学科分类号：
摘要：
In recent years, Cs2SnI6 has been used in solar cells as a non-toxic and stable new perovskite material. The power conversion efficiency(PCE) has exceeded 8. 5% since the PCE of 1% was first reported in 2014, making the perovskite solar cells the best potential candidate of the new generation solar cells to replace the lead-based perovskite solar cells in the future. The electronic structures and absorption spectra of the defect perovskites Cs2SnI6 were investigated by first-principles calcuation using PBE and HSE06 hybrid functional. The results show that optic band gaps based on HSE06 are 1.023 eV for Cs2SnI6 at the Γ-point, illustrating a direct band gap. Electronic structures calculations show that the conduction band mainly consists of hybridization between the halogen p orbitals and Sn 5s orbitals, whereas the valence band is composed of the halogen p orbitals. The Cs2SnI6 film is adopted as a light absorber layer for a lead-free perovskite solar cell and the power conversion efficiency 26.1% with open-circuit voltage of 0.91 V and short-circuit current of 32.86 mA/cm2 is realized by optimizing the perovskite absorber thickness of 10 μm. It provides a reference for the experimental preparation of high-efficiency Cs2SnI6 perovskite solar cells. © 2020, Science Press. All right reserved.
引用
收藏
页码：557 / 563
页数：6
相关论文
共 35 条
  • [1] Xing G.C., Mathews N., Sun S.Y., Et al., Long-range balanced electron-and hole-transport lengths in organic-inorganic CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> , Science, 342, 6156, pp. 344-347, (2013)
  • [2] Jeon N.J., Noh J.H., Kim Y.C., Et al., Solvent engineering for high-performance inorganic-organic hybrid perovskite solar cells, Nat. Mater., 13, 9, pp. 897-903, (2014)
  • [3] Yang W.S., Noh J.Y., Jeon N.J., Et al., High-performance photovoltaic perovskite layers fabricated through intramolecular exchange, Science, 348, 6240, pp. 1234-1237, (2015)
  • [4] Quarti C., Grancini G., Mosconi E., Et al., The Raman spectrum of the CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> hybrid perovskite: interplay of theory and experiment, J. Phys. Chem. Lett., 5, 2, pp. 279-284, (2014)
  • [5] Chai L., Zhong M., Recent research progress in perovskite solar cells, Acta Phys. Sinica, 65, 23, (2016)
  • [6] Baikie T., Fang Y.N., Kadro J.M., Et al., Synthesis and crystal chemistry of the hybrid perovskite (CH<sub>3</sub>NH<sub>3</sub>)PbI<sub>3</sub> for solid-state sensitised solar cell applications, J. Mater. Chem. A, 1, 18, pp. 5628-5641, (2013)
  • [7] Zhou H.P., Chen Q., Li G., Et al., Interface engineering of highly efficient perovskite solar cells, Science, 345, 6196, pp. 542-546, (2014)
  • [8] Xi J., Wu Z.X., Xi K., Et al., Initiating crystal growth kinetics of α-HC(NH<sub>2</sub>)<sub>2</sub>PbI<sub>3</sub> for flexible solar cells with long-term stability, Nano Energy, 26, pp. 438-445, (2016)
  • [9] Chung I., Lee B., He J.Q., Et al., All-solid-state dye-sensitized solar cells with high efficiency, Nature, 485, 7399, pp. 486-489, (2012)
  • [10] Shin H., Kim B.M., Jang T., Et al., Surface state-mediated charge transfer of Cs<sub>2</sub>SnI<sub>6</sub> and its application in dye-sensitized solar cells, Adv. Energy Mater., 9, 3, (2019)
1234