Exploring the lead-free halide Cs2MGaBr6 (M = Li, Na) double perovskites for sustainable energy applications

In recent years, there has been a growing emphasis on the exploration of sustainable and eco-friendly materials well-suited for advanced applications in the realms of thermoelectrics and optoelectronics. Lead-free halide double perovskites have emerged as a compelling class of materials in this cont...

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Vydané v:Scientific reports Ročník 14; číslo 1; s. 5520 - 18
Hlavní autori: Sofi, Mudasir Younis, Khan, Mohd Shahid, Ali, Javid, Khan, M. Ajmal
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: London Nature Publishing Group UK 06.03.2024
Nature Publishing Group
Nature Portfolio
Predmet:
639/301/1034/1037
639/301/1034/1038
639/301/299/2736
639/766
Absorption
Alternative energy
Crystal structure
Dielectric constant
Efficiency
Electronic properties
Electrons
Electron–phonon coupling
Humanities and Social Sciences
Investigations
Lead
multidisciplinary
Optical parameters
Optical properties
Renewable energy
Science
Science (multidisciplinary)
Solar cells
Structural and thermodynamic stability
Sustainable energy
Thermoelectric coefficients
Electronic properties
Electron–phonon coupling
Optical parameters
Thermoelectric coefficients
Structural and thermodynamic stability
ISSN:2045-2322, 2045-2322
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Abstract In recent years, there has been a growing emphasis on the exploration of sustainable and eco-friendly materials well-suited for advanced applications in the realms of thermoelectrics and optoelectronics. Lead-free halide double perovskites have emerged as a compelling class of materials in this context. Nevertheless, despite their potential utility, thorough investigations into their thermal transport characteristics remain limited. In this systematic investigation, we employ density functional theory (DFT) and post-DFT techniques to elucidate the essential stability parameters, transport properties, and carrier-lattice interactions of the metal halide-based Cs 2 MGaBr 6 (X = Li, Ga) double perovskites. Our assessment of structural stability involves a meticulous description of stability index parameters and the optimization of pristine structures using the GGA-PBE potential. Additionally, we calibrate the electronic structure while taking spin–orbit coupling (SOC) effects into consideration by using a combination of GGA and GGA + mBJ potentials. Our findings reveal that the TB-mBJ derived band gaps of 1.82 eV and 1.78 eV for Cs 2 LiGaBr 6 and Cs 2 NaGaBr 6 reside within the visible spectrum, prompting further investigation into their thermal transport characteristics. Moreover, we analyze the phonon characteristics and vibrational modes, extending our investigation to examine the electron–phonon coupling strength. The scrutiny of the Fröhlich coupling constant and the Feynman polaron radius unveils a stronger electron–phonon coupling strength. In the domain of thermoelectrics, the significant figure of merit (zT) values of 1.08 and 1.04 for Cs 2 LiGaBr 6 and Cs 2 NaGaBr 6 , respectively, emphasize the considerable potential of these materials for deployment in renewable energy applications. Furthermore, our computational investigation into optical properties, including the dielectric constant, optical absorption, and refractive index, demonstrates optimal performance within the visible spectrum. Specifically, elevated absorption coefficient values of 30 × 10 4 cm - 1 for Cs 2 LiGaBr 6 and 40 × 10 4 cm - 1 for Cs 2 NaGaBr 6 are noted across visible and infrared spectra, highlighting their promising potential in optoelectronic and solar cell technologies.
AbstractList In recent years, there has been a growing emphasis on the exploration of sustainable and eco-friendly materials well-suited for advanced applications in the realms of thermoelectrics and optoelectronics. Lead-free halide double perovskites have emerged as a compelling class of materials in this context. Nevertheless, despite their potential utility, thorough investigations into their thermal transport characteristics remain limited. In this systematic investigation, we employ density functional theory (DFT) and post-DFT techniques to elucidate the essential stability parameters, transport properties, and carrier-lattice interactions of the metal halide-based Cs 2 MGaBr 6 (X = Li, Ga) double perovskites. Our assessment of structural stability involves a meticulous description of stability index parameters and the optimization of pristine structures using the GGA-PBE potential. Additionally, we calibrate the electronic structure while taking spin–orbit coupling (SOC) effects into consideration by using a combination of GGA and GGA + mBJ potentials. Our findings reveal that the TB-mBJ derived band gaps of 1.82 eV and 1.78 eV for Cs 2 LiGaBr 6 and Cs 2 NaGaBr 6 reside within the visible spectrum, prompting further investigation into their thermal transport characteristics. Moreover, we analyze the phonon characteristics and vibrational modes, extending our investigation to examine the electron–phonon coupling strength. The scrutiny of the Fröhlich coupling constant and the Feynman polaron radius unveils a stronger electron–phonon coupling strength. In the domain of thermoelectrics, the significant figure of merit (zT) values of 1.08 and 1.04 for Cs 2 LiGaBr 6 and Cs 2 NaGaBr 6 , respectively, emphasize the considerable potential of these materials for deployment in renewable energy applications. Furthermore, our computational investigation into optical properties, including the dielectric constant, optical absorption, and refractive index, demonstrates optimal performance within the visible spectrum. Specifically, elevated absorption coefficient values of $$30\times 10$$ 30 × 10 4 $${{\text{cm}}}^{-1}$$ cm - 1 for Cs 2 LiGaBr 6 and $$40\times 10$$ 40 × 10 4 $${{\text{cm}}}^{-1}$$ cm - 1 for Cs 2 NaGaBr 6 are noted across visible and infrared spectra, highlighting their promising potential in optoelectronic and solar cell technologies.
Abstract In recent years, there has been a growing emphasis on the exploration of sustainable and eco-friendly materials well-suited for advanced applications in the realms of thermoelectrics and optoelectronics. Lead-free halide double perovskites have emerged as a compelling class of materials in this context. Nevertheless, despite their potential utility, thorough investigations into their thermal transport characteristics remain limited. In this systematic investigation, we employ density functional theory (DFT) and post-DFT techniques to elucidate the essential stability parameters, transport properties, and carrier-lattice interactions of the metal halide-based Cs2MGaBr6 (X = Li, Ga) double perovskites. Our assessment of structural stability involves a meticulous description of stability index parameters and the optimization of pristine structures using the GGA-PBE potential. Additionally, we calibrate the electronic structure while taking spin–orbit coupling (SOC) effects into consideration by using a combination of GGA and GGA + mBJ potentials. Our findings reveal that the TB-mBJ derived band gaps of 1.82 eV and 1.78 eV for Cs2LiGaBr6 and Cs2NaGaBr6 reside within the visible spectrum, prompting further investigation into their thermal transport characteristics. Moreover, we analyze the phonon characteristics and vibrational modes, extending our investigation to examine the electron–phonon coupling strength. The scrutiny of the Fröhlich coupling constant and the Feynman polaron radius unveils a stronger electron–phonon coupling strength. In the domain of thermoelectrics, the significant figure of merit (zT) values of 1.08 and 1.04 for Cs2LiGaBr6 and Cs2NaGaBr6, respectively, emphasize the considerable potential of these materials for deployment in renewable energy applications. Furthermore, our computational investigation into optical properties, including the dielectric constant, optical absorption, and refractive index, demonstrates optimal performance within the visible spectrum. Specifically, elevated absorption coefficient values of $$30\times 10$$ 30 × 10 4 $${{\text{cm}}}^{-1}$$ cm - 1 for Cs2LiGaBr6 and $$40\times 10$$ 40 × 10 4 $${{\text{cm}}}^{-1}$$ cm - 1 for Cs2NaGaBr6 are noted across visible and infrared spectra, highlighting their promising potential in optoelectronic and solar cell technologies.
In recent years, there has been a growing emphasis on the exploration of sustainable and eco-friendly materials well-suited for advanced applications in the realms of thermoelectrics and optoelectronics. Lead-free halide double perovskites have emerged as a compelling class of materials in this context. Nevertheless, despite their potential utility, thorough investigations into their thermal transport characteristics remain limited. In this systematic investigation, we employ density functional theory (DFT) and post-DFT techniques to elucidate the essential stability parameters, transport properties, and carrier-lattice interactions of the metal halide-based Cs2MGaBr6 (X = Li, Ga) double perovskites. Our assessment of structural stability involves a meticulous description of stability index parameters and the optimization of pristine structures using the GGA-PBE potential. Additionally, we calibrate the electronic structure while taking spin-orbit coupling (SOC) effects into consideration by using a combination of GGA and GGA + mBJ potentials. Our findings reveal that the TB-mBJ derived band gaps of 1.82 eV and 1.78 eV for Cs2LiGaBr6 and Cs2NaGaBr6 reside within the visible spectrum, prompting further investigation into their thermal transport characteristics. Moreover, we analyze the phonon characteristics and vibrational modes, extending our investigation to examine the electron-phonon coupling strength. The scrutiny of the Fröhlich coupling constant and the Feynman polaron radius unveils a stronger electron-phonon coupling strength. In the domain of thermoelectrics, the significant figure of merit (zT) values of 1.08 and 1.04 for Cs2LiGaBr6 and Cs2NaGaBr6, respectively, emphasize the considerable potential of these materials for deployment in renewable energy applications. Furthermore, our computational investigation into optical properties, including the dielectric constant, optical absorption, and refractive index, demonstrates optimal performance within the visible spectrum. Specifically, elevated absorption coefficient values of 30 × 10 4 cm - 1 for Cs2LiGaBr6 and 40 × 10 4 cm - 1 for Cs2NaGaBr6 are noted across visible and infrared spectra, highlighting their promising potential in optoelectronic and solar cell technologies.In recent years, there has been a growing emphasis on the exploration of sustainable and eco-friendly materials well-suited for advanced applications in the realms of thermoelectrics and optoelectronics. Lead-free halide double perovskites have emerged as a compelling class of materials in this context. Nevertheless, despite their potential utility, thorough investigations into their thermal transport characteristics remain limited. In this systematic investigation, we employ density functional theory (DFT) and post-DFT techniques to elucidate the essential stability parameters, transport properties, and carrier-lattice interactions of the metal halide-based Cs2MGaBr6 (X = Li, Ga) double perovskites. Our assessment of structural stability involves a meticulous description of stability index parameters and the optimization of pristine structures using the GGA-PBE potential. Additionally, we calibrate the electronic structure while taking spin-orbit coupling (SOC) effects into consideration by using a combination of GGA and GGA + mBJ potentials. Our findings reveal that the TB-mBJ derived band gaps of 1.82 eV and 1.78 eV for Cs2LiGaBr6 and Cs2NaGaBr6 reside within the visible spectrum, prompting further investigation into their thermal transport characteristics. Moreover, we analyze the phonon characteristics and vibrational modes, extending our investigation to examine the electron-phonon coupling strength. The scrutiny of the Fröhlich coupling constant and the Feynman polaron radius unveils a stronger electron-phonon coupling strength. In the domain of thermoelectrics, the significant figure of merit (zT) values of 1.08 and 1.04 for Cs2LiGaBr6 and Cs2NaGaBr6, respectively, emphasize the considerable potential of these materials for deployment in renewable energy applications. Furthermore, our computational investigation into optical properties, including the dielectric constant, optical absorption, and refractive index, demonstrates optimal performance within the visible spectrum. Specifically, elevated absorption coefficient values of 30 × 10 4 cm - 1 for Cs2LiGaBr6 and 40 × 10 4 cm - 1 for Cs2NaGaBr6 are noted across visible and infrared spectra, highlighting their promising potential in optoelectronic and solar cell technologies.
In recent years, there has been a growing emphasis on the exploration of sustainable and eco-friendly materials well-suited for advanced applications in the realms of thermoelectrics and optoelectronics. Lead-free halide double perovskites have emerged as a compelling class of materials in this context. Nevertheless, despite their potential utility, thorough investigations into their thermal transport characteristics remain limited. In this systematic investigation, we employ density functional theory (DFT) and post-DFT techniques to elucidate the essential stability parameters, transport properties, and carrier-lattice interactions of the metal halide-based Cs 2 MGaBr 6 (X = Li, Ga) double perovskites. Our assessment of structural stability involves a meticulous description of stability index parameters and the optimization of pristine structures using the GGA-PBE potential. Additionally, we calibrate the electronic structure while taking spin–orbit coupling (SOC) effects into consideration by using a combination of GGA and GGA + mBJ potentials. Our findings reveal that the TB-mBJ derived band gaps of 1.82 eV and 1.78 eV for Cs 2 LiGaBr 6 and Cs 2 NaGaBr 6 reside within the visible spectrum, prompting further investigation into their thermal transport characteristics. Moreover, we analyze the phonon characteristics and vibrational modes, extending our investigation to examine the electron–phonon coupling strength. The scrutiny of the Fröhlich coupling constant and the Feynman polaron radius unveils a stronger electron–phonon coupling strength. In the domain of thermoelectrics, the significant figure of merit (zT) values of 1.08 and 1.04 for Cs 2 LiGaBr 6 and Cs 2 NaGaBr 6 , respectively, emphasize the considerable potential of these materials for deployment in renewable energy applications. Furthermore, our computational investigation into optical properties, including the dielectric constant, optical absorption, and refractive index, demonstrates optimal performance within the visible spectrum. Specifically, elevated absorption coefficient values of 30 × 10 4 cm - 1 for Cs 2 LiGaBr 6 and 40 × 10 4 cm - 1 for Cs 2 NaGaBr 6 are noted across visible and infrared spectra, highlighting their promising potential in optoelectronic and solar cell technologies.
In recent years, there has been a growing emphasis on the exploration of sustainable and eco-friendly materials well-suited for advanced applications in the realms of thermoelectrics and optoelectronics. Lead-free halide double perovskites have emerged as a compelling class of materials in this context. Nevertheless, despite their potential utility, thorough investigations into their thermal transport characteristics remain limited. In this systematic investigation, we employ density functional theory (DFT) and post-DFT techniques to elucidate the essential stability parameters, transport properties, and carrier-lattice interactions of the metal halide-based Cs2MGaBr6 (X = Li, Ga) double perovskites. Our assessment of structural stability involves a meticulous description of stability index parameters and the optimization of pristine structures using the GGA-PBE potential. Additionally, we calibrate the electronic structure while taking spin–orbit coupling (SOC) effects into consideration by using a combination of GGA and GGA + mBJ potentials. Our findings reveal that the TB-mBJ derived band gaps of 1.82 eV and 1.78 eV for Cs2LiGaBr6 and Cs2NaGaBr6 reside within the visible spectrum, prompting further investigation into their thermal transport characteristics. Moreover, we analyze the phonon characteristics and vibrational modes, extending our investigation to examine the electron–phonon coupling strength. The scrutiny of the Fröhlich coupling constant and the Feynman polaron radius unveils a stronger electron–phonon coupling strength. In the domain of thermoelectrics, the significant figure of merit (zT) values of 1.08 and 1.04 for Cs2LiGaBr6 and Cs2NaGaBr6, respectively, emphasize the considerable potential of these materials for deployment in renewable energy applications. Furthermore, our computational investigation into optical properties, including the dielectric constant, optical absorption, and refractive index, demonstrates optimal performance within the visible spectrum. Specifically, elevated absorption coefficient values of 30×104cm-1 for Cs2LiGaBr6 and 40×104cm-1 for Cs2NaGaBr6 are noted across visible and infrared spectra, highlighting their promising potential in optoelectronic and solar cell technologies.
ArticleNumber 5520
Author Sofi, Mudasir Younis
Ali, Javid
Khan, Mohd Shahid
Khan, M. Ajmal
Author_xml – sequence: 1
  givenname: Mudasir Younis
  surname: Sofi
  fullname: Sofi, Mudasir Younis
  organization: Department of Physics, Jamia Millia Islamia
– sequence: 2
  givenname: Mohd Shahid
  surname: Khan
  fullname: Khan, Mohd Shahid
  organization: Department of Physics, Jamia Millia Islamia
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  givenname: Javid
  surname: Ali
  fullname: Ali, Javid
  organization: Department of Physics, Jamia Millia Islamia
– sequence: 4
  givenname: M. Ajmal
  surname: Khan
  fullname: Khan, M. Ajmal
  email: majkhan@jmi.ac.in
  organization: Department of Physics, Jamia Millia Islamia
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Keywords Electronic properties
Electron–phonon coupling
Optical parameters
Thermoelectric coefficients
Structural and thermodynamic stability
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Snippet In recent years, there has been a growing emphasis on the exploration of sustainable and eco-friendly materials well-suited for advanced applications in the...
Abstract In recent years, there has been a growing emphasis on the exploration of sustainable and eco-friendly materials well-suited for advanced applications...
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639/301/1034/1038
639/301/299/2736
639/766
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Alternative energy
Crystal structure
Dielectric constant
Efficiency
Electronic properties
Electrons
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Humanities and Social Sciences
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Lead
multidisciplinary
Optical parameters
Optical properties
Renewable energy
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Science (multidisciplinary)
Solar cells
Structural and thermodynamic stability
Sustainable energy
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Title Exploring the lead-free halide Cs2MGaBr6 (M = Li, Na) double perovskites for sustainable energy applications
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