Abstract
Perovskite halides are the most promising current candidates for the construction of solar cells and other photovoltaic devices. This is the first theoretical approach to explore the effects of Mn-doping on the optoelectronic performance of the lead-free halide CsGeBr3 and the lead-bearing halide CsPbBr3. We have performed the first-principles calculations to investigate the structural, mechanical, electronic, and optical properties of pure and Mn-doped CsGeBr3 and CsPbBr3 perovskite halides in detail. The lattice constants of Mn-doped halides were slightly reduced compared to their pure phases, which is common in materials after doping. The structural stability of both undoped and doped halides was confirmed by their formation enthalpy. Analysis of the mechanical properties revealed the mechanical stability of both undoped and Mn-doped CsGeBr3 and CsPbBr3. The lower values of the bulk modulus suggested potential optoelectronic applications for the halides being studied. Remarkably, the partial substitution of Ge with Mn narrows the bandgap of both Pb-free and Pb halides, enhancing the electron transfer from the valence band to the conduction band, which increased the absorption and conductivity, essential for superior optoelectronic device applications. The combined analysis of mechanical, electronic, and optical properties indicated that the Mn-doped halides, CsGeBr3 and CsPbBr3, are more suitable for the solar cells and optoelectronic applications than undoped CsGeBr3 and CsPbBr3.
Highlights
Halide perovskites have attracted tremendous attention in the scientific community1–11 due to their important industrial and technological applications.1,12 Metal halides exhibit excellent optoelectronic properties such as dominant point defect, high optical reflectivity, high optical absorption spectra, tunable bandgap, long charge diffusion, and high charge mobility carrier.1,3,12 In addition, these perovskites are plentiful in nature and low-cost
The computations were executed using the Cambridge Serial Total Energy Package (CASTEP)23,24 using density functional theory (DFT) associated with the GGA, which is the short form of the term “Generalized Gradient Approximation.”
The Cs atoms are located at the corner with 1a Wyckoff site and fractional coordinates (0, 0, 0); B (= Ge, partially substituting two Ge (Pb)) occupy the body centered position with 1b Wyckoff site and fractional coordinates (0.5, 0.5, 0.5); and Br is located at the face center with 3c Wyckoff position and fractional coordinates (0, 0.5, 0.5)
Summary
Halide perovskites have attracted tremendous attention in the scientific community due to their important industrial and technological applications. Metal halides exhibit excellent optoelectronic properties such as dominant point defect, high optical reflectivity, high optical absorption spectra, tunable bandgap, long charge diffusion, and high charge mobility carrier. In addition, these perovskites are plentiful in nature and low-cost. Metal halides exhibit excellent optoelectronic properties such as dominant point defect, high optical reflectivity, high optical absorption spectra, tunable bandgap, long charge diffusion, and high charge mobility carrier.. Metal halides exhibit excellent optoelectronic properties such as dominant point defect, high optical reflectivity, high optical absorption spectra, tunable bandgap, long charge diffusion, and high charge mobility carrier.1,3,12 These perovskites are plentiful in nature and low-cost. Metal doping in halide perovskites can reduce the bandgap value to one appropriate for the absorption of light energy. We have considered whether Mn-doped Pb-free and Pb-bearing halide perovskite materials have reduced bandgap energies. The effects of Mn-doping on the structural, optoelectronic, and mechanical properties of halide perovskites are important to explore their behavior and potential use in an optoelectronic device
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