Comprehensive first principles to investigate optoelectronic and transport phenomenon of lead-free double perovskites Ba2AsBO6 (B Nb, Ta) compounds

Manzoor, Mumtaz; Behera, Debidatta; Sharma, Ramesh; Moayad, A.J.A.; Al-Kahtani, Abdullah A.; Anil Kumar, Yedluri

doi:10.1016/j.heliyon.2024.e30109

Heliyon

2024

DOI: 10.1016/j.heliyon.2024.e30109

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Comprehensive first principles to investigate optoelectronic and transport phenomenon of lead-free double perovskites Ba2AsBO6 (B Nb, Ta) compounds

Mumtaz Manzoor,

Debidatta Behera,

Ramesh Sharma

et al.

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2024

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Cited by 7 publications

References 89 publications

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Synergistic modulation of SLME and thermal transport toward promising p‐type lead‐free halide semiconductors In₂TiX₆ (X = Br, I) via first principles analysis

Kumbhakar,

Abraham,

Srivastava

et al. 2024

Int J of Quantum Chemistry

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Lead halide perovskites have been replaced by the environmentally acceptable and effective lead‐free double perovskite material. Double perovskites are innovative compounds for sustainable energy and budding substitutes to organic as well as lead‐based solar cells. In the current study, it has been expounded on the structural, electronic, thermoelectric, as well as thermodynamic characteristics of newly designed double perovskites In2TiX6 (X = Br, I) by means of ab‐initio computations relied on the FP‐LAPW tactics and semi‐classical Boltzmann transport theory with PBE‐GGA as exchange correlation potential. To obtain accurate value of band gaps (1.294 eV and 1.025 eV), TB‐mBJ approximation has been used along with PBE‐GGA. The best combinations of both compounds have spectroscopic limited maximum efficiency (SLME) values 33.96% and 31.63%, that are appropriate for solar cell absorbers, at 300 K, respectively. We have also computed Debye temperature and Grüneisen parameter to find the lattice thermal conductivity for both the investigated alloys. Thermoelectric properties have been labeled by Seebeck coefficient, electrical as well as thermal conductivities, and figure of merit. The peak values of Seebeck coefficient of 248 μV/K and 202 μV/K are observed for In2TiBr6 and In2TiI6 respectively in the p‐type regions. Attained results illustrates that the investigated In2TiX6 may be contender in thermoelectric due to their high figure of merit in low as moderate temperatures. Our results suggest that these materials are viable for use in thermoelectric devices.

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Synergistic modulation of SLME and thermal transport toward promising p‐type lead‐free halide semiconductors In₂TiX₆ (X = Br, I) via first principles analysis

Kumbhakar,

Abraham,

Srivastava

et al. 2024

Int J of Quantum Chemistry

Self Cite

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A DFT Calculations of Mechanical, Optoelectronic and Transport Properties of Cubic AMgI3 (A = Li/Na) Halides for Photovoltaic and Energy Conversion Applications

Manzoor,

Tewari,

Ansar

et al. 2024

J Inorg Organomet Polym

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A DFT Approach to Study the Vacancy Ordered lead free Double Inorganic Perovskites Na2PtX6 (X = Cl, Br) for Sustainable Technologies

Tighezza,

Nazir,

Khera

et al. 2024

J Inorg Organomet Polym

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Comprehensive first principles to investigate optoelectronic and transport phenomenon of lead-free double perovskites Ba2AsBO6 (B Nb, Ta) compounds

Cited by 7 publications

References 89 publications

Synergistic modulation of SLME and thermal transport toward promising p‐type lead‐free halide semiconductors In₂TiX₆ (X = Br, I) via first principles analysis

Synergistic modulation of SLME and thermal transport toward promising p‐type lead‐free halide semiconductors In₂TiX₆ (X = Br, I) via first principles analysis

A DFT Calculations of Mechanical, Optoelectronic and Transport Properties of Cubic AMgI3 (A = Li/Na) Halides for Photovoltaic and Energy Conversion Applications

A DFT Approach to Study the Vacancy Ordered lead free Double Inorganic Perovskites Na2PtX6 (X = Cl, Br) for Sustainable Technologies

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Comprehensive first principles to investigate optoelectronic and transport phenomenon of lead-free double perovskites Ba2AsBO6 (B Nb, Ta) compounds

Cited by 7 publications

References 89 publications

Synergistic modulation of SLME and thermal transport toward promising p‐type lead‐free halide semiconductors In2TiX6 (X = Br, I) via first principles analysis

Synergistic modulation of SLME and thermal transport toward promising p‐type lead‐free halide semiconductors In2TiX6 (X = Br, I) via first principles analysis

A DFT Calculations of Mechanical, Optoelectronic and Transport Properties of Cubic AMgI3 (A = Li/Na) Halides for Photovoltaic and Energy Conversion Applications

A DFT Approach to Study the Vacancy Ordered lead free Double Inorganic Perovskites Na2PtX6 (X = Cl, Br) for Sustainable Technologies

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Product

Resources

About

Synergistic modulation of SLME and thermal transport toward promising p‐type lead‐free halide semiconductors In₂TiX₆ (X = Br, I) via first principles analysis

Synergistic modulation of SLME and thermal transport toward promising p‐type lead‐free halide semiconductors In₂TiX₆ (X = Br, I) via first principles analysis