The effect of B-site alloying on the electronic and opto-electronic properties of RbPbI3: A DFT study

Nyayban, Anupriya; Panda, Subhasis; Chowdhury, Avijit

doi:10.1016/j.physb.2022.414384

Cited by 5 publications

(3 citation statements)

References 41 publications

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“…Thus, we aim to investigate the orthorhombic phase of RbSnI 3 , which exhibits superior flexibility, high absorption coefficient, and activation energy in the optical range [9]. Orthorhombic RbSnI 3 exhibits an indirect band gap at room temperature, making it inappropriate for solar cell devices [13]. However, by incorporating an appropriate metal dopant into a single halide RbSnI 3 , the band gap can be significantly decreased with relatively faster electron transport between cation and divalent materials, making it a potential candidate for an efficient absorber of visible light energy [14][15][16].…”

Section: Introductionmentioning

confidence: 99%

Effect of metal (Cr, Sr, Ag, Cu) doping on the performance of lead-free RbSnI₃ based perovskite solar cells: A theoretical approach

Sarkar,

Chaki,

Mandal

et al. 2024

Phys. Scr.

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Perovskite solar cells based on lead have witnessed unprecedented growth over the past decade, achieving an impressive power conversion efficiency (PCE) of 25.8%. However, lead toxicity remains a concern for commercialization. In order to resolve the matter, scientists have been investigating alternative materials; in this context, rubidium-based lead-free perovskites like RbSnI3 may be a promising alternative because it has a high optical conductivity and absorption coefficient. Density Functional Theory (DFT)-based first-principles studies are used in this work to examine the effect of metal doping (specifically Cr, Sr, Ag, and Cu) on the optoelectronic and structural characteristics of orthorhombic RbSnI3 perovskite. In addition, we conducted a comprehensive study to investigate the impact of metal doping on the formation energy, structural stability, and HOMO-LUMO energy levels of RbSnI3 perovskite. Introducing transition metal cations (Cr2+, Ag+, and Cu+) at the Rb site results in a flat band in the conduction band region, transforming the RbSnI3’s indirect band gap into a direct one and significantly affecting the optoelectronic properties. The DFT results are then integrated into the Solar Cell Capacitance Simulator (SCAPS-1D) to estimate the effectiveness of the modeled device. The Cu-doped RbSnI3 device exhibits the highest PCE of 20.2%. Furthermore, Ag and Cu doping in RbSnI3 increases bond length, which reduces exciton binding energy and helps with charge carrier generation.

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Section: Introductionmentioning

confidence: 99%

Effect of metal (Cr, Sr, Ag, Cu) doping on the performance of lead-free RbSnI₃ based perovskite solar cells: A theoretical approach

Sarkar,

Chaki,

Mandal

et al. 2024

Phys. Scr.

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“…Organic-inorganic lead (Pb) halide perovskite materials have recently attracted tremendous attention due to their desirable properties such as broad absorption spectrum, ultra-long carrier diffusion length, comparable electron and hole mobility, and low-temperature solution-based process [1][2][3][4][5][6][7][8][9]. Based on these materials, the power conversion efficiency of perovskite solar cells increased from 3.8% in 2009 to 25.8% in 2021 in single-junction cells [10][11][12].…”

Section: Introductionmentioning

confidence: 99%

First-principles investigation of stable lead-free halide perovskite materials CsSnCl _x Br _y I_3−x−y for solar cell applications

McKinney

et al. 2023

J. Phys.: Condens. Matter

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Perovskite solar cells based on hybrid organic-inorganic lead halide materials have attracted immense interest in recent years due to their enhanced power conversion efficiency. However, the toxic lead element and unstable property of the material limit their applications. With first-principles calculations based on density functional theory, we studied a series of ten lead-free perovskite materials made of cesium, tin, and halogen elements, chlorine (Cl), bromine (Br), and iodine (I). We found that the relative concentrations of the halogen atoms determine the crystal structures and the relative stability of the halide perovskites. Chlorine tends to increase the structural stability, while iodine plays the role of reducing the band gaps of the mixed halide perovskites. Considering the stability and the requirement of suitable band gaps, we identify that, among the ten lead-free halide perovskites, CsSnCl2I, CsSnBr2I, CsSnClBrI, CsSnClI2, CsSnBrI2, and CsSnI3 are the appropriate choices for solar cell applications.

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“…The most famous perovskite materials on Earth are fluoro-perovskites (ABF 3 ), oxide-perovskites (ABO 3 ), and nitride-perovskites (ABN 3 ), where A is usually a rare Earth, alkali metal or alkaline Earth element, and B is a transition metal atom [2][3][4]. This family of materials includes insulators, conductors, semiconductors and superconductors [3][4][5][6][7][8]. Perovskite materials possess a range of exceptional physical and chemical characteristics that have been extensively studied from both theoretical and experimental perspectives.…”

Section: Introductionmentioning

confidence: 99%

Structural, elastic, and thermodynamic properties of BaXCl₃ (X = Li, Na) perovskites under pressure effect: ab initio exploration

Chaba Mouna,

Radjai,

Bouhemadou

et al. 2023

Phys. Scr.

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In this study, we employed the ab initio pseudopotential plane wave approach, utilizing the GGA-PBEsol exchange-correlation functional, to investigate the structural, elastic, and thermodynamic properties of BaXCl3 (X = Li, Na) perovskites under hydrostatic pressures ranging from 0 to 18 GPa. Apart from utilizing the GGA-PBEsol functional, this study also employed the GGA-PBE, GGA-WC, and LDA functionals to simulate the exchange-correlation interactions for computing the structural parameters. Our results show that the optimized lattice parameters are in good agreement with previously predicted values. Based on the calculated elastic moduli of a single crystal, we found that both BaLiCl3 and BaNaCl3 perovskites retain mechanical stability under hydrostatic pressures of up to 18 GPa. Furthermore, we calculated several other important parameters that describe the polycrystalline aggregates of these compounds, including the modulus of compressibility, the shear modulus, the Poisson’s ratio, Young’s modulus, the speeds of sound, and the Debye temperature. Additionally, we examined the temperature and pressure dependencies of the thermal coefficients of the perovskites using the quasi-harmonic approximation. Notably, all of the results presented in this study are reported for the first time and require further confirmation through experimental investigations. We hope that our findings contribute to a more comprehensive understanding of the structural and thermodynamic properties of BaXCl3 (X = Li, Na) perovskites under pressure.

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The effect of B-site alloying on the electronic and opto-electronic properties of RbPbI3: A DFT study

Cited by 5 publications

References 41 publications

Effect of metal (Cr, Sr, Ag, Cu) doping on the performance of lead-free RbSnI₃ based perovskite solar cells: A theoretical approach

Effect of metal (Cr, Sr, Ag, Cu) doping on the performance of lead-free RbSnI₃ based perovskite solar cells: A theoretical approach

First-principles investigation of stable lead-free halide perovskite materials CsSnCl _x Br _y I_3−x−y for solar cell applications

Structural, elastic, and thermodynamic properties of BaXCl₃ (X = Li, Na) perovskites under pressure effect: ab initio exploration

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The effect of B-site alloying on the electronic and opto-electronic properties of RbPbI3: A DFT study

Cited by 5 publications

References 41 publications

Effect of metal (Cr, Sr, Ag, Cu) doping on the performance of lead-free RbSnI3 based perovskite solar cells: A theoretical approach

Effect of metal (Cr, Sr, Ag, Cu) doping on the performance of lead-free RbSnI3 based perovskite solar cells: A theoretical approach

First-principles investigation of stable lead-free halide perovskite materials CsSnCl x Br y I3−x−y for solar cell applications

Structural, elastic, and thermodynamic properties of BaXCl3 (X = Li, Na) perovskites under pressure effect: ab initio exploration

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Product

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Effect of metal (Cr, Sr, Ag, Cu) doping on the performance of lead-free RbSnI₃ based perovskite solar cells: A theoretical approach

Effect of metal (Cr, Sr, Ag, Cu) doping on the performance of lead-free RbSnI₃ based perovskite solar cells: A theoretical approach

First-principles investigation of stable lead-free halide perovskite materials CsSnCl _x Br _y I_3−x−y for solar cell applications

Structural, elastic, and thermodynamic properties of BaXCl₃ (X = Li, Na) perovskites under pressure effect: ab initio exploration