Physical characteristics of CdZrO3 perovskite at different pressure for optoelectronic application

Aslam, Marryam; Khan, Aslam; Hashmi, M. Asghar; Sajjad, Muhammad; Algrafy, Eman; Mustafa, Ghulam; Mahmood, Asif; Ramay, Shahid M.

doi:10.1016/j.jmrt.2020.06.086

Cited by 33 publications

(13 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The peaks are noted at

\overset{B}{true}

2.6 eV (3.7),

\overset{D}{true}

3.91 eV (7.9) for Rb 2 PdCl 6 and

\overset{A}{true}

2.1 eV (2.9),

\overset{C}{true}

3.7 eV (6.5) Rb 2 PdBr 6 the values are overestimated in small and depressed as compared to ε 2 ( ω ) due to density functional used here. Furthermore, external doping and pressure has been used in cubic systems 49‐51 to tune electronic and optical properties, same strategy would be effective in the studied materials as well.…”

Section: Resultsmentioning

confidence: 99%

First principle study of lead‐free double perovskites halidesRb₂Pd(Cl/Br)₆for solar cells and renewable energy devices: A quantumDFT

Mahmood

Younas

Ashiq

et al. 2021

Intl J of Energy Research

Self Cite

View full text Add to dashboard Cite

Lead-free double perovskites are promising materials for environmental friendly photovoltaics and other optoelectronics. In this article, optical, thermoelectric, and thermodynamic properties of Rb 2 Pd(Cl/Br) 6 are explored by modified Becke and Johnson potential. The Goldschmidt tolerance factor (0.90-1.04) ensures the cubic phase is structurally stable. The negative formation energy and positive phonon dispersion authenticate the thermodynamic stability. The band gap of Rb 2 PdCl 6 is 1.88 eV, which reduces to 1.21 eV by replacing Cl with Br anion. The first absorption regions (620-413)nm for Rb 2 PdCl 6 and (826-496)nm for Rb 2 PdBr 6 increase their solar cells' implication. The transport properties are investigated by Boltzmann transport theory through the BoltzTraP code. Finally, the high values 0.76 and 0.75 of the figure of merit at room temperature also ensure their importance for thermoelectric generators. K E Y W O R D S figure of merits, modified Becke and Johnson potential, optoelectronic and solar cells, phonon dispersion, thermoelectric properties

show abstract

“…The peaks are noted at

\overset{B}{true}

2.6 eV (3.7),

\overset{D}{true}

3.91 eV (7.9) for Rb 2 PdCl 6 and

\overset{A}{true}

2.1 eV (2.9),

\overset{C}{true}

Section: Resultsmentioning

confidence: 99%

First principle study of lead‐free double perovskites halidesRb₂Pd(Cl/Br)₆for solar cells and renewable energy devices: A quantumDFT

Mahmood

Younas

Ashiq

et al. 2021

Intl J of Energy Research

Self Cite

View full text Add to dashboard Cite

show abstract

“…At 0eV, both NaRaF 3 and RbRaF 3 have conductivity values of 0 (real and imaginary). The most important optical property is the energy loss function which describes the energy ability to conduct and loss of energy [ [54] , [55] , [56] , [57] ]. The major peak of the loss function for NaRaF 3 is 21.016eV, while for RbRaF 3 it is 21.150eV where the maximum energy will be a loss.…”

Section: Resultsmentioning

confidence: 99%

First-principles calculations to investigate structural, electronic, elastic and optical properties of radium based cubic fluoro-perovskite materials

Shahzad¹,

Hussain²,

Farooq³

et al. 2023

Heliyon

View full text Add to dashboard Cite

“…Therefore, the ultralow values of κ l which are consistent with Cs 2 PtI 6 (0.17 W/mK), 15 and the potential of studied materials for thermoelectric applications. Since external pressure and element doping are widely used strategies to tune electronic properties of cubic systems, 41,42 the same could be opted in the studied materials to enhance their applications.…”

Section: Resultsmentioning

confidence: 99%

The study of optoelectronic and thermoelectric properties of Tl ₂ PdX ₆ (X = Cl, Br, I) for energy harvesting

Zelai

2021

Intl J of Energy Research

View full text Add to dashboard Cite

Summary The double perovskite halides are practically superior materials for solar cells and renewable energy. Presently, the Tl2PdX6 (X = Cl, Br, I) are addressed for renewable energy. The tolerance factor and phonon dispersion band structures are computed to show the atomic compatibility in structure and thermodynamic stability of crystal lattice. The computed band gaps are 2.14, 1.50, and 0.80 eV for Tl2PdCl6, Tl2PdBr6, and Tl2PdI6, respectively. The absorptions bands of 359 to 459 nm, 460 to 688 nm, and 620 to 1240 nm are innovative for solar cells and infrared sensors. Thermoelectric behavior is explained in the temperature range 100 to 400 K. The power factor and figure of merit (ZT) at room temperature (0.710, 0.73, 0.732) determine outstanding thermoelectric performance. The literature of studied compounds is present; however, the family of vacancy ordered double perovskites is rich.

show abstract

Physical characteristics of CdZrO3 perovskite at different pressure for optoelectronic application

Cited by 33 publications

References 33 publications

First principle study of lead‐free double perovskites halidesRb₂Pd(Cl/Br)₆for solar cells and renewable energy devices: A quantumDFT

First principle study of lead‐free double perovskites halidesRb₂Pd(Cl/Br)₆for solar cells and renewable energy devices: A quantumDFT

First-principles calculations to investigate structural, electronic, elastic and optical properties of radium based cubic fluoro-perovskite materials

The study of optoelectronic and thermoelectric properties of Tl ₂ PdX ₆ (X = Cl, Br, I) for energy harvesting

Contact Info

Product

Resources

About

Physical characteristics of CdZrO3 perovskite at different pressure for optoelectronic application

Cited by 33 publications

References 33 publications

First principle study of lead‐free double perovskites halidesRb2Pd(Cl/Br)6for solar cells and renewable energy devices: A quantumDFT

First principle study of lead‐free double perovskites halidesRb2Pd(Cl/Br)6for solar cells and renewable energy devices: A quantumDFT

First-principles calculations to investigate structural, electronic, elastic and optical properties of radium based cubic fluoro-perovskite materials

The study of optoelectronic and thermoelectric properties of Tl 2 PdX 6 (X = Cl, Br, I) for energy harvesting

Contact Info

Product

Resources

About

First principle study of lead‐free double perovskites halidesRb₂Pd(Cl/Br)₆for solar cells and renewable energy devices: A quantumDFT

First principle study of lead‐free double perovskites halidesRb₂Pd(Cl/Br)₆for solar cells and renewable energy devices: A quantumDFT

The study of optoelectronic and thermoelectric properties of Tl ₂ PdX ₆ (X = Cl, Br, I) for energy harvesting