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Fig. S3 Comparison of dielectric constants calculated by two hybrid functionals (a) Real part ε₁; (b) Imaginary part ε₂; Calculations considered SOC effect and employed 5×4×5 k-grid and 544 empty bands
Fig. S2 Parabolic fitting of the band near Γ point to obtained the effective masses of electrons and holes. For clarity, the electron and hole bands are referenced to the CBM and VBM, respectively; SOC effect is included here; (a) HSE-0.43; (b) PBE0-0.2
Fig. S1 Total and projected density of states of γ-CsPbI₃ calculated by two hybrid functionals HSE-0.43 (a) and PBE0- 0.2 (b) including the SOC effect
Fig. 5 Kohn-Sham energy levels of v_Cs, v_I, Cs_i, I_i, Cs_Pband Pb_Cs defects calculated by HSE-0.43 (a) and PBE0-0.2 (b) For acceptor defects, the left half is for −1 state, while the right half is for the neutral state. For donor defects, the left half is for neutral state, while the right half is for +1 state. Open and solid circles represent holes and electrons, respectively.
Fig. 4 Defect transition levels in γ-CsPbI₃ calculated by HSE-0.43 (a) and PBE0-0.2 (b) Blue lines: acceptor levels; Red lines: donor levels
Fig. 3 Atomic structures of 12 intrinsic defects after relaxation in neutral charge state As two functionals yield similar structures, only the structures from PBE0-0.2 calculations are shown here
Fig. 2 Band structures of γ-CsPbI₃ calculated by two hybrid functionals HSE-0.43 (a) and PBE0-0.2 (b) including the SOC effect
Table 1 Lattice constants and internal parameters of orthorhombic CsPbI₃ calculated by two different hybrid functionals
Fig. 1 Fitting Murnaghan equation of state to obtain the equilibrium volume and bulk modulus with inset showing the atomic structure of γ-phase CsPbI₃
图S5 实验中用到的ITO导电玻璃的透过率
图S4 PF-DMSO_0.50和PF-DMSO_0.25薄膜的紫外-可见吸收光谱
图S3 PF-DMSO_x (x=0.20,0.25,0.33,0.50,1.00)对应器件的(a)开路电压, (b)填充因子和(c)短路电流密度统计图
图S2 (a~d) PF-DMSO_0.50薄膜中, 区域1~4的EDS能谱图; (e~h) PF-DMSO_0.25薄膜中, 区域1~4的EDS能谱图
图S1 SnI₂溶液旋涂制备薄膜的XRD图谱
图4 数值模拟顺梯度(NG)、无梯度(WO)和逆梯度(IG)异质结结构器件性能
表1 钙钛矿太阳能电池各层结构主要模拟参数
图3 PF-DMSO_x的物相结构和光电性能
图2 (a) PF-DMSO_0.25正面和背面的PL谱图; (b) PF-DMSO_0.25对应的PSCs的横截面SEM照片及EDS面扫分析区域; (c) PF-DMSO_0.25或PF-DMSO_0.50的SEM截面照片中不同深度区域的铅锡元素比
图1 不同反溶剂乙酸乙酯用量制备钙钛矿薄膜的晶体结构
图S4 (a)未添加和(b)添加0.6 g·L^-1 Fmoc-FF-OH的钙钛矿薄膜的接触角

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