LU Huidong, PENG Huayu, YU Le, HAN Hongjing, PAN Xiaojun, ZHOU Lian
Lead-free metal halide biperovskite is composed of non-toxic elements, stable in air and has a long carrier lifetime. The physical properties of bismuth based Cs2MBiX6(M=Cu, Ag, Au, X=Cl, Br, I) double perovskite materials with excellent photovoltaic properties were calculated theoretically.In order to analyze the effects of different lead-free metal halides on battery performance, first-principles calculations were performed to systematically investigate the crystal structures,electronic structures and optical properties of four materials Cs2AgBiI6, Cs2AuBiCl6, Cs2CuBiBr6, and Cs2AgBiBr6.Finally, the absorption rate, carrier collection efficiency, external quantum efficiency, short-circuit current density, open circuit voltage and volt-ampere characteristics for the layered architecture consists of FTO/c-TiO2/Cs2MBiX6/spiro-OMeTAD/Au structure perovskite solar cell are analyzed by performing equivalent optical admittance method. The results show that:when the thickness of the absorption layer is 0.6 μm.The short-circuit current densities of perovskite solar cells prepared with Cs3AgBiI6, Cs2AuBiCl6, Cs2CuBiBr6 and Cs2AgBiBr6 are 27.6, 26.0, 22.3 and 10.9 mA/cm2, respectively, corresponding to open circuit voltages of 0.83, 0.87, 1.08 and 1.1 V. The photoelectric conversion efficiency of the device is 19.3%, 16.6%, 21.3% and 10.9%, respectively.It is found that 4 kinds of materials have high thermodynamic stability, suitable band gap and high absorption coefficient of ~105cm-1 in the visible light range, and the cell with optimized device structure also has considerable photoelectric conversion efficiency.