Theoretical Investigation of Lead Perovskite PbXO<sub>3</sub> (X = Ti, Zr, and Hf) for Potential Thermoelectric Applications: Hybrid-DFT Approach

Renthlei, Zosiamliana; Celestine, L.; Kima, Lalrin; Zuala, Lalhriat; Mawia, Zodin; Chettri, Bhanu; Singh, Yumnam Thakur; Abdullaev, Sherzod; Ezzeldien, Mohammed; Rai, Dibya Prakash

doi:10.1021/acs.energyfuels.3c02797

Energy Fuels

2023

DOI: 10.1021/acs.energyfuels.3c02797

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Theoretical Investigation of Lead Perovskite PbXO₃ (X = Ti, Zr, and Hf) for Potential Thermoelectric Applications: Hybrid-DFT Approach

Zosiamliana Renthlei,

L. Celestine,

Lalrin Kima

et al.

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Cited by 9 publications

(1 citation statement)

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“…[11][12][13][14] These materials have been employed for photovoltaics, photodetectors, batteries, and LEDs, besides other applications. [15][16][17][18][19][20][21][22][23][24][25][26][27] These semiconducting materials are also abundantly available and affordable. Consequently, these materials are more suitable and feasible to utilize in solar cells.…”

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confidence: 99%

First-Principles Study on the Optoelectronic and Mechanical Properties of Lead-Free Semiconductor Silicon Perovskites ASiBr₃ (A = K, Rb, Cs)

Abdullah,

Gupta

2024

ECS J. Solid State Sci. Technol.

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We deployed density functional theory to assess the structural, electronic, elastic, and optical properties of ASiBr3 (A = K, Rb, and Cs). KSiBr3, RbSiBr3, and CsSiBr3 band structure profiles suggest they are semiconductors with direct band gaps of 0.34, 0.36, and 0.39 eV, respectively. The material’s dynamic stability is evidenced by the formation energies acquired negative values (−2.35, −2.18, and −2.08 for K, Rb, and Cs respectively). Mechanical characteristics and elastic constants measured suggest the compound’s mechanical stability and ductile character, which was assessed by calculating the Poissons ratio (>0.25) and Pugh’s ratio (>1.75). The research also explores optical properties, including the dielectric function, refractive index, reflectivity, optical conductivity, absorption coefficient, and extinction coefficient for the optical spectrum. The findings highlight possible applications for these materials in the semiconductor industry and modern electronic gadgets. The optical properties assessment reveals that these materials have strong optical absorption and conductivity, making these compounds the best prospects for usage in solar cells. CsSiBr3’s lower band gap renders it the superior choice for light-emitting diode (LED) and solar cell applications. Our findings may provide a complete understanding for experimentalists to pursue additional research leveraging applications in LEDs, photodetectors, or solar cells.

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First-Principles Study on the Optoelectronic and Mechanical Properties of Lead-Free Semiconductor Silicon Perovskites ASiBr₃ (A = K, Rb, Cs)

Abdullah,

Gupta

2024

ECS J. Solid State Sci. Technol.

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Designing Double Perovskites with Organic Dications for Enhancing Stability and Photoelectrical Performance

Chen,

Ding,

et al. 2024

ChemPhysChem

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Recently, the research on developing lead‐free double‐B‐cation halide perovskites has attracted attention. However, Cs2InBiCl6, the most promising one, was shown to be thermodynamically unstable. To improve the stability, organic dication DiMA2+ (i. e., (CH2NH3)+(CH2)3(CH2NH3)+) is introduced to design the new double perovskite DiMAInBiX6 (X=Cl, Br, and I) based on Cs2InBiX6 by replacing two Cs+ with a DiMA2+. Density functional theory calculations were performed to study the geometric and photoelectric properties of the newly designed materials. Unlike Cs2InBiX6, both DiMAInBiCl6 and DiMAInBiBr6 can exist stably against decompositions, indicating that the replacement of Cs+ by DiMA2+ will improve stability of double perovskites due to the staple effect. In addition, the replacement causes an increase in the band gaps of DiMAInBiX6. Particularly, the calculated band gap of DiMAInBiBr6 (1.31 eV) is close to the optimal value of single junction perovskite solar cell (PSC). Under ideal conditions, the PSC model constructed with DiMAInBiBr6 performs the best in theoretical simulation. This work proposes DiMAInBiBr6 as a promising light absorber of PSC, which has high stability and photoelectric performance. It also suggests that the replacement of Cs+ by DiMA2+ may serve as a rational and practical way to design new organic‐inorganic hybrid double perovskites.

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Role of substitution Zr-site on the electronic structure and magnetic properties of BaTiO3 materials: A first principles calculation

Lam,

Van

et al. 2025

Computational and Theoretical Chemistry

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Theoretical Investigation of Lead Perovskite PbXO₃ (X = Ti, Zr, and Hf) for Potential Thermoelectric Applications: Hybrid-DFT Approach

Cited by 9 publications

References 96 publications

First-Principles Study on the Optoelectronic and Mechanical Properties of Lead-Free Semiconductor Silicon Perovskites ASiBr₃ (A = K, Rb, Cs)

First-Principles Study on the Optoelectronic and Mechanical Properties of Lead-Free Semiconductor Silicon Perovskites ASiBr₃ (A = K, Rb, Cs)

Designing Double Perovskites with Organic Dications for Enhancing Stability and Photoelectrical Performance

Role of substitution Zr-site on the electronic structure and magnetic properties of BaTiO3 materials: A first principles calculation

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Theoretical Investigation of Lead Perovskite PbXO3 (X = Ti, Zr, and Hf) for Potential Thermoelectric Applications: Hybrid-DFT Approach

Cited by 9 publications

References 96 publications

First-Principles Study on the Optoelectronic and Mechanical Properties of Lead-Free Semiconductor Silicon Perovskites ASiBr3 (A = K, Rb, Cs)

First-Principles Study on the Optoelectronic and Mechanical Properties of Lead-Free Semiconductor Silicon Perovskites ASiBr3 (A = K, Rb, Cs)

Designing Double Perovskites with Organic Dications for Enhancing Stability and Photoelectrical Performance

Role of substitution Zr-site on the electronic structure and magnetic properties of BaTiO3 materials: A first principles calculation

Contact Info

Product

Resources

About

Theoretical Investigation of Lead Perovskite PbXO₃ (X = Ti, Zr, and Hf) for Potential Thermoelectric Applications: Hybrid-DFT Approach

First-Principles Study on the Optoelectronic and Mechanical Properties of Lead-Free Semiconductor Silicon Perovskites ASiBr₃ (A = K, Rb, Cs)

First-Principles Study on the Optoelectronic and Mechanical Properties of Lead-Free Semiconductor Silicon Perovskites ASiBr₃ (A = K, Rb, Cs)