Influence of Transition Metal Doping on the Structural and Electronic Behaviour of Quaternary Double Perovskite, Cs₂AgInCl₆, using First-Principles Calculations

Abstract

Recently, direct bandgap double perovskites are becoming more popular among researchers in the photovoltaic community owing to their potential to address issues of lead (Pb) toxicity and structural instability inherent in lead halide (simple) perovskites. In this study, In-Ag based direct bandgap double perovskite, Cs2AgInCl6 (CAIC), is treated with transition metal doping to improve its material properties. Investigations of structural and electronic properties of Cu-doped CAIC, Cs2Ag1−xCuxInCl6, are done using ab-initio calculations with density functional theory (DFT) and virtual crystal approximation (VCA). With the introduction of Cu-dopant, obtained results show improvement in the structural and electronic behaviour of CAIC. Based on obtained results, transition metal (Cu) doping is a viable means of treating double perovskites - by tuning their material properties suitable for an extensive range of photovoltaics, solar cells and optoelectronics.

Doping strategies for inorganic lead-free halide perovskite solar cells: progress and challenges

“…Due to the formation of intermediate states, Mn-doped CsGeCl 3 is more prone to excite photoelectrons. Ogunniranye et al 86 doped Cs 2 AgInCl 6 (CAIC) with a transition metal to improve its material properties. The structure and electronic properties of Cs 2 Ag 1− x Cu x InCl 6 , were studied using the DFT and virtual crystal approximation (VCA) method.…”

First-principles study of the effect of strain on the structural and optoelectronic properties of flexible photovoltaic material Cs2AgInBr6

“…Hybrid organometallic halide perovskite such as ABX 3 stoichiometry, where A, B, and X represent monovalent cation (Cs + , CH 3 NH 3 + , and CH(NH 2 ) 2 + ), divalent cation (Pb 2+ , Sn 2+ , and Ge 2+ ) and halogens (Cl − , Br − and I − ) are most studied perovskite materials for photovoltaic applications [7][8][9][10][11]. In the last couple of decades, lead halide perovskites (LHPs) have been gaining much attention as an ideal light harvester and a charge carrier mediator for Photovoltaic devices [12][13][14]. Furthermore, two significant concerns exist in LHPs, such as toxicity associated with the lead (Pb) element and the structural stability of these materials against heat, moisture, and irradiation, and represent a significant obstacle to their commercialization [15,16].…”