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

• Published in: Computational and theoretical chemistry Vol. 1241; p. 114889
• Main Authors: Hussain, Shoukat, Ur Rehman, Jalil
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.11.2024
• Subjects: DFT; Mechanical Properties; Optical Properties; Perovskite; Photovoltaic’s; Perovskite; Mechanical Properties; DFT; Photovoltaic’s; Optical Properties
• DOI: 10.1016/j.comptc.2024.114889
• ISSN: 2210-271X

[Display omitted] •The physical characteristics of perovskite CsPbBr3 were computationally explored at limits from 0.0 GPa to 8.0 GPa.•The research is carried out using the CASTEP program, which is based on density functional theory (DFT).•As the pressure rises, the Bandgap decreases from 1.84 eV to 0.60 eV.•The mechanical properties of the compound CsPbBr3 at various pressures are investigated and found stable and malleable.•Studied compounds are suitable for photovoltaic solar cell applications. 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.