Structural and optoelectronic behavior of the copper-doped Cs2 AgInCl6 double perovskite: A density functional theory investigation

Recently, direct band gap double perovskites have become more popular among the photovoltaic research community owing to their potential to address issues of lead toxicity and structural instability inherent in lead halide (simple) perovskites. In this study, an In-Ag-based direct band gap double pe...

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Bibliographic Details
Published in:Physical review. B 2021-01, Vol.103 (2), p.024102
Main Authors: Ogunniranye, Isaac Busayo, Atsue, Tersoo, Oyewande, Oluwole Emmanuel
Format: Article
Language:English
Subjects:
Bulk modulus
Copper
Density functional theory
Doping
Energy gap
Lead compounds
Mathematical analysis
Metal halides
Optical properties
Optoelectronics
Parameters
Perovskites
Photoabsorption
Photovoltaic cells
Polynomials
Quadratic equations
Silver
Solar cells
Structural stability
Toxicity
Transition metals
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Summary:Recently, direct band gap double perovskites have become more popular among the photovoltaic research community owing to their potential to address issues of lead toxicity and structural instability inherent in lead halide (simple) perovskites. In this study, an In-Ag-based direct band gap double perovskite, Cs2AgInCl6 (CAIC), is treated with transition metal doping to improve the optoelectronic properties of the material. Investigations of the structural and optoelectronic properties of Cu-doped CAIC, Cs2 Ag(1−x) Cux InCl6 , are done using ab initio calculations with density functional theory and virtual crystal approximation. Our calculations show that with increasing Cu content, the optimized lattice parameter and direct band gap of Cs2 Ag(1−x) Cux InCl6 decrease following linear and quadratic functions, respectively, while the bulk modulus increases following a quartic polynomial function. The photoabsorption coefficient, optical conductivity, and other optical parameters of interest are also computed, and the obtained spectra indicate enhanced optical properties at higher Cu contents. Based on our results, transition metal (Cu) doping is a viable means of treating double perovskites, by tuning their optoelectronic properties to be suitable for an extensive range of photovoltaics, solar cells, and optoelectronics.
ISSN:2469-9950
2469-9969
DOI:10.1103/PhysRevB.103.024102