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CsPb(BrCl)钙钛矿的结构、电子和光学性质：采用PBE-GGA和mBJ-GGA方法的第一性原理研究

Structural, Electronic, and Optical Properties of CsPb(BrCl) Perovskite: First-Principles Study with PBE-GGA and mBJ-GGA Methods.

作者信息

Ghaithan Hamid M, Alahmed Zeyad A, Qaid Saif M H, Aldwayyan Abdullah S

机构信息

Physics and Astronomy Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.

King Abdullah Institute for Nanotechnology, King Saud University, P.O. Box 2454, Riyadh 11451, Saudi Arabia.

出版信息

Materials (Basel). 2020 Nov 3;13(21):4944. doi: 10.3390/ma13214944.

DOI:10.3390/ma13214944
PMID:33153239
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7662594/
Abstract

The effect of halide composition on the structural, electronic, and optical properties of CsPb(BrCl) 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) 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 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 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(BrCl) perovskite could be used in optical and optoelectronic devices by partly replacing bromide with chloride.

摘要

本研究考察了卤化物组成对CsPb(BrCl)钙钛矿结构、电子和光学性质的影响。当x的氯化物（Cl）含量增加时，晶胞体积呈线性函数减小。理论X射线衍射分析表明，当掺入的Cl平均比例增加时，峰（在2θ = 30.4°处）移至更大角度（在2θ = 31.9°处）。观察到带隙（E）随Cl浓度的增加而增大。对于x = 0.00、0.25、0.33、0.50、0.66、0.75和1.00，使用Perdew-Burke-Ernzerhof势计算的E值在1.53至1.93 eV之间，而使用修正的Becke-Johnson广义梯度近似（mBJ-GGA）势计算的E值在2.23至2.90 eV之间。使用mBJ-GGA方法计算的E与报道的实验值最匹配。有效质量随着Cl浓度增加到0.33而减小，然后随着Cl浓度的进一步增加而增大。计算得到的光吸收系数表明，在较高Cl含量下吸收发生蓝移。计算表明，通过用氯化物部分替代溴化物，CsPb(BrCl)钙钛矿可用于光学和光电器件。

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