DFT study of the electronic and optical properties of ternary chalcogenides AlX<sub>2</sub>Te<sub>4</sub>

Azam, Sikander; Irfan, Muhammad; Abbas, Zeesham; Rani, Malika; Saleem, Tahira; Younus, Ayesha; Akhtar, Naseem; Liaqat, Bushra; Muhammad, Shabbir; Al‐Sehemi, Abdullah G.

doi:10.1088/2053-1591/ab4b81

Cited by 46 publications

(18 citation statements)

References 28 publications

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“…Further, for solar cell application, reflectivity ( R )and absorption ( σ ) are other essential parameters calculated using the formula [ 40 ]

R = \frac{{((), 1 - n)}^{2} + k^{2}}{{((), 1 + n)}^{2} + k^{2}}

α =^{2 ω k} / c

Where symbols n , and k are the refractive index and extinction coefficient for cubic Cs 2 AuBiCl 6 and reported in Figure S1 in the Supporting Information. The “ c ” is the velocity of light.…”

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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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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“…Further, for solar cell application, reflectivity ( R )and absorption ( σ ) are other essential parameters calculated using the formula [ 40 ]

R = \frac{{((), 1 - n)}^{2} + k^{2}}{{((), 1 + n)}^{2} + k^{2}}

α =^{2 ω k} / c

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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“…Other optical parameters, comprising the refractive index, absorption coefficient, extinction coefficient, optical conductivity, and reectivity, can be computed from the dielectric functions. 36 3.4.1 Refractive index. The refractive index can be computed by means of equations.…”

Section: Optical Propertiesmentioning

confidence: 99%

First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF₃ (L = Ca, Cd) compounds for optoelectronic applications

et al. 2022

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“…On the other hand, the following expression can be used to expand wave function in IR of the crystal unit cell by using plane wave basis set [11]:…”

Section: Methodsmentioning

confidence: 99%

DFT study of the electronic and optical properties of ternary chalcogenides AlX₂Te₄

Cited by 46 publications

References 28 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

First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF₃ (L = Ca, Cd) compounds for optoelectronic applications

A DFT study of the Optoelectronic properties of Sn1- x A x S (A= Au and Ag) Solar Cell Applications

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DFT study of the electronic and optical properties of ternary chalcogenides AlX2Te4

Cited by 46 publications

References 28 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

First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF3 (L = Ca, Cd) compounds for optoelectronic applications

A DFT study of the Optoelectronic properties of Sn1- x A x S (A= Au and Ag) Solar Cell Applications

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DFT study of the electronic and optical properties of ternary chalcogenides AlX₂Te₄

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-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF₃ (L = Ca, Cd) compounds for optoelectronic applications