Abstract
The halide perovskite solar cells nowadays have emerged as a potential candidate for photovoltaic technology because of their high efficiency, low-cost, and facile fabrication process. In this study, the structural, elastic, electronic, and optical properties of pure and metal (Fe) doping lead-free perovskite CsSnCl3 and lead halide perovskite CsPbCl3 have been calculated by using density functional theory. The present study shows that the metal doping exhibits high absorption and high conductivity than the pure counterpart due to reducing the bandgap. The bandgap of Fe-doped CsSnCl3 is narrowing more than Fe-doped CsPbCl3. The Fe-doped CsSnCl3 reveals a more enhanced optical nature than the Fe-doped CsPbCl3 owing to the greater shipment of absorption peaks toward the lower energy region and the narrowing bandgap. The mechanical parameters show that the pure and Fe-doped samples are mechanically stable. The failure mode indicates that the Fe-doped perovskites are highly ductile in nature as pristine samples, which makes them suitable for use in thin films. The electronic band structure of doped samples exhibited the intermediate state (donor level) in the bandgap. The creation of intermediate states helps the excited photoelectron to easily transfer from the valence to the conduction band. A combined analysis of metal doping in lead halide and lead-free halide demonstrated that Fe-doped CsSnCl3 is more promising to use in solar cells and other optoelectronic applications.
Highlights
Perovskite materials have nowadays gained broad interest from the scientific community due to their outstanding characteristics such as tunable bandgap, high visible light absorption, low reflectivity, low recombination rate, high ductility, superior charge-carrier mobility, and low excitation binding energy,[1,2] which further make them suitable for use in solar cells and other optoelectronic applications
We considered the metal (Fe) doping in lead-free CsSnCl3 and lead halide CsPbCl3 with appropriate supercell symmetry and studied the structural, elastic, electronic, and optical properties to find the promising candidate to use in solar cells and other optoelectronic applications
The lead-free perovskite CsSnCl3 and lead halide perovskite CsPbCl3 belong to a cubic structure with a space group Pm3m (No 221).[20]
Summary
Perovskite materials have nowadays gained broad interest from the scientific community due to their outstanding characteristics such as tunable bandgap, high visible light absorption, low reflectivity, low recombination rate, high ductility, superior charge-carrier mobility, and low excitation binding energy,[1,2] which further make them suitable for use in solar cells and other optoelectronic applications. The metal halide perovskite series are widely used due to their novel feature in the field of electronics such as light emitting diodes, photovoltaics, and solar-to-fuel energy conversion devices.[3,4,5,6] Nowadays, solar energy is mostly used to produce electricity, which is more convenient and suitable for utilization as well as found advantageous to use in various device applications.[7] As a result, the scientific community suggests that silicon-based solar cell materials are more advantageous to produce electricity by utilizing solar energy[8] and suitable for use in photovoltaic devices. Metal halide perovskite semiconducting series materials are more productive and beneficial than silicon-based materials to use in solar cells and other photovoltaic applications.[1]
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
