Structural, Electronic, and Optical Properties of CsPb (Br1− xClx) 3 Perovskite: First-Principles Study with PBE–GGA and mBJ–GGA Methods
Aldwayyan, HM Ghaithan, Z Alahmed, SMH Qaid, AS . 2020
The effect of halide composition on the structural, electronic, and optical properties of CsPb (Br 1− x Cl x) 3 perovskite was investigated in this study. When the chloride (Cl) content of x was increased, the unit cell volume decreased with a linear function. Theoretical X-ray diffraction analyses showed that the peak (at 2θ= 30.4) shifts to a larger angle (at 2θ= 31.9) when the average fraction of the incorporated Cl increased. The energy bandgap (E g) was observed to increase with the increase in Cl concentration. For x= 0.00, 0.25, 0.33, 0.50, 0.66, 0.75, and 1.00, the E g values calculated using the Perdew–Burke–Ernzerhof potential were between 1.53 and 1.93 eV, while those calculated using the modified Becke− Johnson generalized gradient approximation (mBJ–GGA) potential were between 2.23 and 2.90 eV. The E g calculated using the mBJ–GGA method best matched the experimental values reported. The effective masses decreased with a concentration increase of Cl to 0.33 and then increased with a further increase in the concentration of Cl. Calculated photoabsorption coefficients show a blue shift of absorption at higher Cl content. The calculations indicate that CsPb (Br 1− x Cl x) 3 perovskite could be used in optical and optoelectronic devices by partly replacing bromide with chloride.
The structural, electronic, and optical properties of inorganic CsPb (I 1− x Br x) 3 compounds were investigated using the full-potential linear augmented-plane wave (FP-LAPW) scheme with a…
Cesium lead bromide (CsPbBr3) perovskite has recently gained significance owing to its rapidly increasing performance when used for light-emitting devices.
The structural, electronic, and optical features of CsPb(I1-xBrx)3 (x = 0, 0.25, 0.50, 0.75, and 1.0) compounds were evaluated using first-principles calculations based on the full-potential…