Cs<sub>2</sub>NaGaBr<sub>6</sub>: a new lead-free and direct band gap halide double perovskite

Cs2AuBiCl6 is considered to be a potential lead‐free double perovskite alternative for perovskite solar cells. Its electronic and optical properties are investigated using density functional theory. The electronic properties of Cs2AuBiCl6 material ensure a bandgap of 1.40 eV (without considering SOC) and 1.12 eV (with SOC) using mBJ exchange‐correlation functional, close to the optimal bandgap for solar cell application as per the Shockley–Queisser limit. Optical properties suggest a high absorption coefficient ≈105 cm−1 with low reflectance, making it the optimal absorber material. Furthermore, the photovoltaic performance of Cs2AuBiCl6 based single‐junction transparent conducting oxide (TCO)/IDL1/Cs2AuBiCl6/IDL2/Cu2O solar cell is investigated using SCAPS‐1D device simulation program. The impact of electron affinity, thickness, carrier concentration, defect density, and interface defect density is examined using interface defect layer (IDL) on the photovoltaic performance. The maximum photoconversion efficiency (PCE) of ≈22.18% is noticed for optimized material's parameters. These studies on TCO/IDL1/Cs2AuBiCl6/IDL2/Cu2O solar cell will provide guidelines for designing and developing an efficient lead‐free perovskite‐based solar cell as an alternative to conventional halide perovskite materials based solar cell.

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“…The result is also in agreement with the already reported SOC results on other perovskites. [ 36,37 ]…”

Section: Resultsmentioning

confidence: 99%

Inorganic Lead‐Free Cs₂AuBiCl₆ Perovskite Absorber and Cu₂O Hole Transport Material Based Single‐Junction Solar Cells with 22.18% Power Conversion Efficiency

Kale

Chaurasiya

Dixit

2021

Advcd Theory and Sims

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“…More recently and systematically, as said, the usage of the same compounds in optoelectronics has gained particular attention. [131] Aiming at disclosing PV applicability (Table 2 collects the main available data concerning structural, electronic, optical, and PV device-oriented properties of the quaternary double-perovskites discussed in the text), Volonakis et al [132], combining a theoretical and experimental investigation, spanned the structural and electronic properties of the whole family of halide double-perovskites A 2 B B X 6 with B = Sb, Bi, and B = Cu, Ag, Au. Among all the compounds, Cs 2 AgBiCl 6 is similarly synthesized and then characterized in terms of optical absorption and photoluminescence.…”

Section: Quaternary Double-perovskitesmentioning

confidence: 99%

Halide Pb-Free Double–Perovskites: Ternary vs. Quaternary Stoichiometry

Palummo¹,

Varsano

Berrios

et al. 2020

Energies

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In view of their applicability in optoelectronics, we review here the relevant structural, electronic, and optical features of the inorganic Pb-free halide perovskite class. In particular, after discussing the reasons that have motivated their introduction in opposition to their more widely investigated organic-inorganic counterparts, we highlight milestones already achieved in their synthesis and characterization and show how the use of ab initio ground and excited state methods is relevant in predicting their properties and in disclosing yet unsolved issues which characterize both ternary and quaternary stoichiometry double-perovskites.

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“…In addition, they have excellent optoelectronic properties such as high optical absorption, appreciable optical conductivity, large dielectric constant, and long carrier lifetime. To date, many lead‐free double halide perovskites have been explored for energy applications [13–17]. But, most of them are either not stable or do not have suitable electronic and optical properties.…”

Section: Introductionmentioning

confidence: 99%

First‐principles investigation of Rb₂Ag(Ga/In)Br₆ for thermoelectric and photovoltaic applications

Gourav

Ramachandran

et al. 2022

Int J of Quantum Chemistry

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In this article, we have systematically investigated the structural, electronic, optical and thermoelectric properties of Rb2Ag(Ga/In)Br6. The resulting negative formation energy along with the absence of imaginary phonon modes confirm the thermodynamic stability of Rb2Ag(Ga/In)Br6. In addition, the derived electronic properties by using GGA‐PBE + mBJ + SOC functional show that the direct band gap values are 1.21 eV and 1.42 eV for Rb2AgGaBr6 and Rb2AgInBr6, respectively. Furthermore, the dispersed direct band nature of Rb2Ag(Ga/In)Br6 leads to their outshining optical properties such as higher order (105 cm−1) absorption coefficient, appreciable optical conductivity, and low reflectivity. Moreover, the higher figure of merit values of Rb2Ag(Ga/In)Br6 are resulted from their ultra‐low thermal conductivity and high electrical conductivity. Thus, Rb2Ag(Ga/In)Br6 are predicted to be potential photovoltaic and thermoelectric materials.

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Cs₂NaGaBr₆: a new lead-free and direct band gap halide double perovskite

Abstract: In this work, we have studied new double perovskite materials, A21+B2+B3+X61−, where A21+ = Cs, B2+ = Li, Na, B3+ = Al, Ga, In, and X61−.

Cited by 78 publications

References 41 publications

Inorganic Lead‐Free Cs₂AuBiCl₆ Perovskite Absorber and Cu₂O Hole Transport Material Based Single‐Junction Solar Cells with 22.18% Power Conversion Efficiency

Inorganic Lead‐Free Cs₂AuBiCl₆ Perovskite Absorber and Cu₂O Hole Transport Material Based Single‐Junction Solar Cells with 22.18% Power Conversion Efficiency

Halide Pb-Free Double–Perovskites: Ternary vs. Quaternary Stoichiometry

First‐principles investigation of Rb₂Ag(Ga/In)Br₆ for thermoelectric and photovoltaic applications

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Cs2NaGaBr6: a new lead-free and direct band gap halide double perovskite

Abstract: In this work, we have studied new double perovskite materials, A21+B2+B3+X61−, where A21+ = Cs, B2+ = Li, Na, B3+ = Al, Ga, In, and X61−.

Cited by 78 publications

References 41 publications

Inorganic Lead‐Free Cs2AuBiCl6 Perovskite Absorber and Cu2O Hole Transport Material Based Single‐Junction Solar Cells with 22.18% Power Conversion Efficiency

Inorganic Lead‐Free Cs2AuBiCl6 Perovskite Absorber and Cu2O Hole Transport Material Based Single‐Junction Solar Cells with 22.18% Power Conversion Efficiency

Halide Pb-Free Double–Perovskites: Ternary vs. Quaternary Stoichiometry

First‐principles investigation of Rb2Ag(Ga/In)Br6 for thermoelectric and photovoltaic applications

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Cs₂NaGaBr₆: a new lead-free and direct band gap halide double perovskite

Inorganic Lead‐Free Cs₂AuBiCl₆ Perovskite Absorber and Cu₂O Hole Transport Material Based Single‐Junction Solar Cells with 22.18% Power Conversion Efficiency

Inorganic Lead‐Free Cs₂AuBiCl₆ Perovskite Absorber and Cu₂O Hole Transport Material Based Single‐Junction Solar Cells with 22.18% Power Conversion Efficiency

First‐principles investigation of Rb₂Ag(Ga/In)Br₆ for thermoelectric and photovoltaic applications