Study of new lead-free double perovskites halides Tl2TiX6 (X = Cl, Br, I) for solar cells and renewable energy devices

Mahmood, Q.; Nazir, Ghazanfar; Bouzgarrou, S.; Aljameel, A.I.; Rehman, Adeela; Albalawi, Hind; Haq, Bakhtiar Ul; Ghrib, Taher; Mera, Abeer

doi:10.1016/j.jssc.2022.122887

Cited by 40 publications

(17 citation statements)

References 52 publications

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“…It is determined using eqn (6) and is identified as the amount of light intensity absorbed in a unit length of the material. 54 Fig. 7 , which depicts the absorption coefficient spectrum generated from the TB-mBJ approximation, describes the behavior of the I ( w ) (absorption coefficient) and how it behaves similarly to the dielectric constant ε ( w ).…”

Section: Resultsmentioning

confidence: 99%

“…It is determined using eqn (6) and is identied as the amount of light intensity absorbed in a unit length of the material. 54 coefficient) and how it behaves similarly to the dielectric constant 3(w). We observe that there is no light absorption below the threshold energy, which is very expected given that below the bands, we are unable to induce electronic band transitions from the valence to the conduction band.…”

Section: The Optical Propertiesmentioning

confidence: 99%

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Examining computationally the structural, elastic, optical, and electronic properties of CaQCl₃ (Q = Li and K) chloroperovskites using DFT framework

et al. 2022

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Section: Resultsmentioning

confidence: 99%

Section: The Optical Propertiesmentioning

confidence: 99%

Examining computationally the structural, elastic, optical, and electronic properties of CaQCl₃ (Q = Li and K) chloroperovskites using DFT framework

et al. 2022

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“…In addition to the vacancy formation energy, we further investigate the dynamical stability of the perfect α‐Ga 2 O 3 , O vacancy and Ga vacancy. Generally speaking, the dynamical stability of a solid is estimated by phonon dispersion 48‐51 . No imaginary phonon frequency indicates the dynamical stability of a solid.…”

Section: Resultsmentioning

confidence: 99%

“…Generally speaking, the dynamical stability of a solid is estimated by phonon dispersion. [48][49][50][51] No imaginary phonon frequency indicates the dynamical stability of a solid. On the contrary, the imaginary phonon frequency indicates the dynamical unstability.…”

Section: Computational Detailsmentioning

confidence: 99%

First‐principles investigation of the influence of point defect on the electronic and optical properties of α‐Ga ₂ O ₃

Pan

2022

Intl J of Energy Research

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The Ga 2 O 3 is a promising semiconductor, which is used in electric vehicles and 5G. However, the role of point defect of α-Ga 2 O 3 is unknown. To solve the problem, here, the influence of vacancy on the electronic and optical properties of α-Ga 2 O 3 is studied by the first-principles calculations. Two typical vacancies, O vacancy and Ga vacancy, were designed. The calculated resultsshow that the α-Ga 2 O 3 prefers to form O vacancy in comparison to the Ga vacancy. Furthermore, the calculated band gap of α-Ga 2 O 3 is 2.970 eV. However, the calculated band gap of O vacancy and Ga vacancy is 3.556 and 3.201 eV, which is bigger than the perfect α-Ga 2 O 3 . Essentially, the wide band gap is that the removed atom results in a band shift from the Fermi level to the high-energy regions. The change of band gap of these oxides is affirmed by the dielectric function. Finally, it is found that the α-Ga 2 O 3 oxide shows ultraviolet properties, which are in good agreement with the Ping and Berhanuddin's result. However, the calculated optical adsorption coefficient shows that the O vacancy induces the movement from the ultraviolet region to the visible light. The O vacancy and Ga vacancy weaken the storage optical properties of α-Ga 2 O 3 based on the analysis of loss function functional. K E Y W O R D Sα-Ga 2 O 3 , electronic properties, first-principles calculations, optical properties, vacancy

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“…However, the band gap values of Cs 2 SnCl 6 and Cs 2 AgInCl 6 are above 2.0 eV which leads to poor photovoltaic performance. In addition to this, many other lead‐free double halide perovskites have also been explored 35‐38 . But, the explored lead‐free double halide perovskites are either not stable or not having suitable electronic and optical properties.…”

Section: Introductionmentioning

confidence: 99%

First‐principles investigation of structural, optoelectronic, and thermoelectric properties of Cs ₂ Tl(As/Sb)I ₆

Ghosh

2022

Intl J of Energy Research

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Summary In this article, we have systematically investigated the structural, electronic, optical, and thermoelectric properties of Cs2Tl(As/Sb)I6. The obtained negative formation energy along without the presence of imaginary phonon frequency confirmed the thermodynamic stability of Cs2Tl(As/Sb)I6. In addition, the new mBJ approach showed the direct band gap value of 1.10 and 1.33 eV for Cs2TlAsI6 and Cs2TlSbI6, respectively. Furthermore, the dispersed direct band nature of Cs2Tl(As/Sb)I6 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 Cs2Tl(As/Sb)I6 are resulted from their ultra‐low thermal conductivity and high electrical conductivity. Thus, Cs2Tl(As/Sb)I6 are predicted to be potential photovoltaic and thermoelectric materials.

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Study of new lead-free double perovskites halides Tl2TiX6 (X = Cl, Br, I) for solar cells and renewable energy devices

Cited by 40 publications

References 52 publications

Examining computationally the structural, elastic, optical, and electronic properties of CaQCl₃ (Q = Li and K) chloroperovskites using DFT framework

Examining computationally the structural, elastic, optical, and electronic properties of CaQCl₃ (Q = Li and K) chloroperovskites using DFT framework

First‐principles investigation of the influence of point defect on the electronic and optical properties of α‐Ga ₂ O ₃

First‐principles investigation of structural, optoelectronic, and thermoelectric properties of Cs ₂ Tl(As/Sb)I ₆

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Study of new lead-free double perovskites halides Tl2TiX6 (X = Cl, Br, I) for solar cells and renewable energy devices

Cited by 40 publications

References 52 publications

Examining computationally the structural, elastic, optical, and electronic properties of CaQCl3 (Q = Li and K) chloroperovskites using DFT framework

Examining computationally the structural, elastic, optical, and electronic properties of CaQCl3 (Q = Li and K) chloroperovskites using DFT framework

First‐principles investigation of the influence of point defect on the electronic and optical properties of α‐Ga 2 O 3

First‐principles investigation of structural, optoelectronic, and thermoelectric properties of Cs 2 Tl(As/Sb)I 6

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Examining computationally the structural, elastic, optical, and electronic properties of CaQCl₃ (Q = Li and K) chloroperovskites using DFT framework

Examining computationally the structural, elastic, optical, and electronic properties of CaQCl₃ (Q = Li and K) chloroperovskites using DFT framework

First‐principles investigation of the influence of point defect on the electronic and optical properties of α‐Ga ₂ O ₃

First‐principles investigation of structural, optoelectronic, and thermoelectric properties of Cs ₂ Tl(As/Sb)I ₆