Electronic Structure of Lead-Free Halide Perovskite Material: Cs_2SnI_6, for Perovskite Solar Cells Applications

摘要

Perovskite solar cells have been investigated intensively due to their promising performance which increased significantly since it was found a few years ago. In this paper, we reported the computational results of electronic structures of lead-free halide perovskite material, Cs_2SnI_6. This perovskite has been much reported recently because of its properties as electron transport material. Its electronic structure was computationally calculated based on the Density Functional Theory (DFT) by using the Quantum Espresso computational package, implemented by using the Perdew-Burke-Ernzerhof (PBE) of scalar relativistic exchange-correlation functional and the HSE06 hybrid functional. The calculation results show that Cs_2SnI_6 has a direct bandgap of 0.28 eV and 0.82 eV for the calculation by using PBE and HSE06, respectively. The calculation using HSE06 results produce a closer result to the experimental data.