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• W4384205124 abstract "A precise and systematic analysis for A 2 BCl 6 [(A = Cs; B = Se, Sn, Te, Ti, Zr) and (A = K; B = Pd, Pt, Sn)] is performed to investigate structural stability as well as optical and electrical properties using pseudopotential plane wave method. The calculated lattice constants show consistency with the experimental results that ensure their structural stability. From the electronic band structure results, Cs 2 BCl 6 (B = Se, Sn, Te, Ti, Zr) and K 2 BCl 6 (B = Pd, Pt, Sn) are established to be within an energy bandgap that varies between 1.131 and 3.731 eV. The metallic behavior of the materials for Cs 2 BCl 6 (B = Ta, W) and K 2 BCl 6 (B = Ta, W, Mn, Mo, Os, Re, Ru, Ta, Tc) is confirmed showing the presence of conducting characteristics. The dielectric function is large in the near‐ultraviolet region (3.10–4.13 eV). The extinction coefficient of A 2 BCl 6 has the ability to work for implementations like Bragg's reflectors, optical and optoelectronic devices. The optical parameters of A 2 BCl 6 disclose that the working constructions have an elevated dielectric constant. Analysis of the electronic and optical properties demonstrates that these double‐perovskite materials are suitable for photovoltaic and optoelectronic applications." @default.
• W4384205124 created "2023-07-14" @default.
• W4384205124 creator A5010651448 @default.
• W4384205124 creator A5058710321 @default.
• W4384205124 date "2023-07-30" @default.
• W4384205124 modified "2023-09-25" @default.
• W4384205124 title "Electronic Structure and Optical Spectra of Halide Perovskites A₂BCl₆ [(A = Cs; B = Se, Sn, Te, Ti, Zr) and (A = K; B = Pd, Pt, Sn)] for Photovoltaic and Optoelectronic Applications" @default.
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