Examining the uniform strain effect on elastic, electronic and optical properties of CsPbCl3 through FP-LAPW calculations
Introduction
Currently, the search for new renewable and friendly-environment energy sources has become urgency due to the rapidly increasing human activities, depletion of fossil and pollution. One of the most attractive solutions is the solar energy [1]. In this regard, great effort researchers have made on the investigation of new materials suitable for photovoltaic devices. The organic-inorganic hybrid perovskites have been extensively investigated due to their promising spintronic properties [2] and applicability in optoelectronic devices. They have been proven to be good absorbers in the solar cells due to their efficiency, tunable chemical properties, low cost and abundance [3], [4], [5], [6], [7]. The chemical formula of these materials is ABX3, where A, B and X label the small organic or inorganic ion, divalent metal cation, and halogen, respectively. The photovoltaic devices based on hybrid perovskites have reached the power efficiency beyond 20% [8], [9].
Ions and occupying A-site and B-site, CsPbX3 (X = Cl, Br and I) have been extensively studied both experimental and theoretically [10], [11], [12], [13]. At high temperature, these compounds are stabe forming a cubic (Pmm) structure. Experimentally, it has been demonstrated that the bromide and iodide hybrid perovskites are suitable for applications in solar cells due to their absorption in the visible region, while the chlorides are less used due to the larger electronic band gap [14], [15]. For example, CsPbCl3 has a band gap as large as 3 eV [13], consequently its absorption in the visible region is quite small.
On the other hand, the application of an external strain has been proven to be an efficient way to tune the electronic and optical properties of materials [16], [17], [18]. In this work, the main aim is to study systematically the effect of uniform strain on the electronic and optical properties of CsPbCl3 perovskite using first-principles calculations and the reliable Tran-Blaha modified Becke-Johnson exchange potential improved by Koller. Results show that the electronic band gap of this compound increases with tensile strains but it decreases when compressive strains are applied. Interestingly, by applying the tensile strains, the absorption band of CsPbCl3 may increase in the visible region, making it suitable for applications in the photovoltaic devices.
Section snippets
Computational details
The full-potential linearized augmented plane-wave (FP-LAPW) method in combination with the generalized gradient approximation (GGA-PBESol) [19], being implemented in WIEN2k package [20], have been used to study comprehensively the uniform strain effect on the structural, elastic, electronic and optical properties of the CsPbCl3 perovskite. The well-known underestimation of the electronic band gap of GGA functionals is overcome by using the Tran-Blaha modified Becke-Johnson exchange (mBJ)
Structural and elastic properties
In the cubic phase belonging to the space group Pmm (No.221), the Cs, Pb and Cl atoms occupy (0;0;0), (0.5; 0.5; 0.5) and (0.5; 0.5; 0) Wyckoff positions, respectively. In this structure, the Cs atom is situated within a tetrahedron formed by Cl atoms, while the Pb atom is surrounded by Cs-octahedron. The experimental reported lattce constant of CsPbCl3 is 5.605 (Å) [13]. The equilibrium geometry of the considered perovskite is found by minimizing the total energy as a function of
Conclusions
In summary, the uniform strain effect on the elastic, electronic and optical properties of the perovskite CsPbCl3 has been systematically investigated using first-principles calculations based on the FP-LAPW method. Results indicate that this compound is elastically stable and ductile in overall considered strain range from −5% to 5%. However, it becomes less mechanically resistant under the tensile strains, in contrast the compressive strains may improve the resistance. Electronic calculations
CRediT authorship contribution statement
Mosayeb Naseri: Formal analysis, Investigation, Methodology. D.M. Hoat: Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Resources, Software, Supervision, Validation, Visualization, Writing - original draft, Writing - review & editing. R. Ponce-Pérez: Formal analysis, Investigation, Methodology. J.F. Rivas-Silva: Data curation, Formal analysis, Methodology, Software. Gregorio H. Cocoletzi: Data curation, Formal analysis, Methodology, Software, Validation, Writing -
Declaration of Competing Interest
The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
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