Electronic, Optical, Thermoelectric and Elastic Properties of RbxCs1−xPbBr3 Perovskite

Author:

Ouaaka Elmustafa1ORCID,Aazza Mustapha2ORCID,Bouymajane Aziz3,Cacciola Francesco4ORCID

Affiliation:

1. Team of Renewable Energies, LP2MS Laboratory, Department of Physics, Faculty of Sciences, Moulay Ismail University, B.P 11201, Meknes 50070, Morocco

2. Laboratory of Chemistry-Biology Applied to the Environment, Faculty of Sciences, Moulay Ismail University, B.P 11201, Meknes 50070, Morocco

3. Team of Microbiology and Health, Laboratory of Chemistry-Biology Applied to the Environment, Faculty of Sciences, Moulay Ismail University, B.P 11201, Meknes 50070, Morocco

4. Department of Biomedical, Dental, Morphological and Functional Imaging Sciences, University of Messina, 98125 Messina, Italy

Abstract

Inorganic halide perovskites of the type AMX3, where A is an inorganic cation, M is a metal cation, and X is a halide anion, have attracted attention for optoelectronics applications due to their better optical and electronic properties, and stability, under a moist and elevated temperature environment. In this contribution, the electronic, optical, thermoelectric, and elastic properties of cesium lead bromide, CsPbBr3, and Rb-doped CsPbBr3, were evaluated using the density functional theory (DFT). The generalized gradient approximation (GGA) in the scheme of Perdew, Burke, and Ernzerhof (PBE) was employed for the exchange–correlation potential. The calculated value of the lattice parameter is in agreement with the available experimental and theoretical results. According to the electronic property results, as the doping content increases, so does the energy bandgap, which decreases after doping 0.75. These compounds undergo a direct band gap and present an energies gap values of about 1.70 eV (x = 0), 3.76 eV (x = 0.75), and 1.71 eV (x = 1). The optical properties, such as the real and imaginary parts of the dielectric function, the absorption coefficient, optical conductivity, refractive index, and extinction coefficient, were studied. The thermoelectric results show that after raising the temperature to 800 K, the thermal and electrical conductivities of the compound RbxCs1−xPbBr3 increases (x = 0, 0.25, 0.50 and 1). Rb0.75Cs0.25PbBr3 (x = 0.75), which has a large band gap, can work well for applications in the ultraviolet region of the spectrum, such as UV detectors, are potential candidates for solar cells; whereas, CsPbBr3 (x = 0) and RbPbBr3 (x = 1), have a narrow and direct band gap and outstanding absorption power in the visible ultraviolet energy range.

Publisher

MDPI AG

Subject

Chemistry (miscellaneous),Analytical Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Molecular Medicine,Drug Discovery,Pharmaceutical Science

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