Abstract
Non-toxic lead-free halide metal perovskites have gained significant interest in photovoltaic and optoelectronic device applications. In this manuscript, we have studied the structural, electronic, mechanical, and optical properties of eco-friendly cubic CsSn1−xCuxI3, (x = 0, 0.125, 0.25, 0.5, 1) perovskites applying first-principles pseudopotential-based density functional theory (DFT). Cu-doped CsSnI3 has a large impact on the band gap energy viz. the transition of direct band gap towards the indirect band gap. The mechanical properties demonstrate that the pristine and Cu-doped CsSnI3 samples are mechanically stable and their ductility is enhanced by Cu doping. The mechanical stability and ductility favors the suitability of pure and Cu-doped samples in the thin film industry. The absorption edge of Cu-doped CsSnI3 moves towards the lower energy region in comparison with their pure form. In addition, the high dielectric constant, high optical absorption, and high optical conductivity of Cu-doped CsSnI3 materials suggests that the studied materials have a broad range of applications in optoelectronic devices, especially solar cells. A combined analysis of the structural, electronic, mechanical and optical properties suggests that CsSn1−xCuxI3, (x = 0, 0.125, 0.25, 0.5, 1) samples are a suitable candidate for photovoltaic as well as optoelectronic device applications.
Highlights
Lead-free metal halide perovskites have been used in versatile applications like photovoltaics, light-emitting diodes, lasers, and optoelectronics because of their outstanding electronic and optical properties.[1,2,3,4,5]
The well-known chemical formula of a metal halide is ABX3, where A refers to a cation, B represents a divalent material and X stands for a halogen anion.[12,13]
The simulated band structure reveals that the pure CsSnI3 sample has a direct band gap nature semiconductor
Summary
Lead-free metal halide perovskites have been used in versatile applications like photovoltaics, light-emitting diodes, lasers, and optoelectronics because of their outstanding electronic and optical properties.[1,2,3,4,5] Practical applications of metal halide, CsSnI3 perovskites have increased to a large scale owing to their unique optoelectronic properties including large tunable direct band gap with high light absorption potential, outstanding charge carrier mobility, low recommendation rate, strong optical absorption, and high dielectric constant.[6,7,8,9,10,11] The well-known chemical formula of a metal halide is ABX3, where A refers to a cation, B represents a divalent material and X stands for a halogen anion.[12,13] The cubic CsSnI3 perovskite is composed of corner-sharing SnI6 octahedral which forms a three dimensional network, where the A-site cations reside in the 12-fold coordinated voids to preserve charge neutrality. CsPbX3 (X 1⁄4 halide ions) are outgoing as a member of promising light emitters due to small size, tunable band gaps from
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