First-Principles Calculations to Investigate Effect of X+ Cations Variation on Structural, Mechanical, Electronic and Optical Properties of the XCdCl3 Chloroperovskites

• Published in: Materials science & engineering. B, Solid-state materials for advanced technology Solid-state materials for advanced technology, 2023-03, Vol.289, p.116228, Article 116228
• Main Authors: Hossain, Kamal, Akter Rabu, Rabeya, Shamima Khanom, Mst, Kamal Hossain, Md, Ahmed, Farid
• Format: Article
• Language: English
• Subjects: CASTEP; Chloroperovskite; DFT; Photovoltaics; Semiconductor
• ISSN: 0921-5107; 1873-4944
• DOI: 10.1016/j.mseb.2022.116228

[Display omitted] •Density Functional Theory (DFT) framework has been used to explore XCdCl3 (X = Na, K, Rb and Cs) chloroperovskites.•Single-crystal elastic constant and associated mechanical parameters indicate that all of the compounds are mechanically stable, ductile, and soft.•All the chloroperovskites are found as semiconducting nature with an indirect bandgap energy.•Bandgap energies are preferable for visible light absorption and their application in photovoltaic technology.•Optical parameter analysis consisted of the electronic band structure analysis. The structural, elastic, mechanical and optoelectronic properties of XCdCl3(X = Na, K, Rb and Cs) chloroperovskites have been investigated by using the Density Functional Theory (DFT) framework through the CASTEP code. The GGA, GGA-U and LDA functionals have been used to explore XCdCl3 (X = Na, K, Rb and Cs) chloroperovskites. All of the computational results of structural parameters are in good accord with the available experimental data, indicating that our work is reliable. The elastic stiffness constants Cij use the essential circumstances to show that the XCdCl3 perovskite structures are mechanically stable. The elastic modulus and other reliable features indicate the XCdCl3 chloroperovskites are mechanically ductile and soft. All the materials exhibit indirect bandgap and their bandgap energy decrease with X-site cation variation from Na to Cs. Optical conductivity and absorption for visible and ultraviolet imply their wide application in photovoltaic technology.