Investigation of structural, electronic, optical, and mechanical properties of perovskite CsPbBr3 material through induced pressure for photovoltaic applications: A DFT Insights

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2024-09-25 DOI:10.1016/j.comptc.2024.114889

Shoukat Hussain , Jalil Ur Rehman

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Abstract

Herein, perovskite CsPbBr₃ material was computationally explored at pressure limits from 0.0 to 8.0 GPa using a 5-step (2GPa gap) calculation. CASTEP (Cambridge Serial Total Energy Package) program is used which is based on density functional theory (DFT), with an ultra-soft (US) pseudo-potential (SP) plane wave and the GGA-PBE exchange–correlation functional. When the pressure increases from 0.0 to 8.0 GPa, the bandgap decreases from 1.84 to 0.60 eV. In comparison to higher pressures, the bandgap decreases significantly until 8.0 GPa. The mechanical properties of the compound at various pressures are also investigated, which indicates that the compound is mechanically ductile and stable in nature. Various optical characteristics, such as the refractive index, loss function, absorption coefficient, and reflectivity, have been determined under pressure limits from 0.0 to 8.0 GPa. For solar cell applications, a compound with high absorption, refractive index, and optical conductivity is optimal.

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通过诱导压力研究用于光伏应用的过氧化物 CsPbBr3 材料的结构、电子、光学和机械特性：DFT 见解

在此，我们采用 5 步（2GPa 间隙）计算方法，在 0.0 至 8.0 GPa 的压力极限范围内对透辉石 CsPbBr3 材料进行了计算研究。所使用的 CASTEP（剑桥序列总能量包）程序是基于密度泛函理论（DFT）、超软（US）伪势（SP）平面波和 GGA-PBE 交换相关函数。当压力从 0.0 GPa 增加到 8.0 GPa 时，带隙从 1.84 eV 减小到 0.60 eV。与更高的压力相比，带隙在 8.0 GPa 之前明显减小。此外，还研究了该化合物在不同压力下的机械特性，结果表明该化合物具有机械延展性和稳定性。在 0.0 至 8.0 GPa 的压力限制下，测定了各种光学特性，如折射率、损耗函数、吸收系数和反射率。对于太阳能电池应用而言，具有高吸收率、折射率和光导率的化合物是最佳选择。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.