Cited by Structural, wide band gap half-metallic, and pressure-dependent thermodynamic predictions of Li2TMMgO6 (TM = V, Nb, and Ta) double perovskites

Revealing vibrational, elastic, electro-optic, and thermoelectric aspects of double perovskites Na2ScCuX6 (X=Cl, Br) for energy harvesting applications by implementing DFT approach DOI

Ahmad Ayyaz, G. Murtaza, Akhlaq Ahmed

et al.

Materials Chemistry and Physics, Journal Year: 2024, Volume and Issue: 325, P. 129808 - 129808

Published: Aug. 2, 2024

Language: Английский

Citations

Investigation of lead-free direct bandgap Ca2MAsO6 (M=Ga, In) double perovskites for optoelectronic and thermoelectric … DOI

Abu Raihan,

Mohammad Abdur Rashid, Mashnon Hasan Fahim

et al.

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 177, P. 108356 - 108356

Published: March 25, 2024

Language: Английский

Citations

Optoelectronic and thermoelectric analysis of halide stable double perovskite Rb2TlSbX6 (X = Cl, Br, I) via DFT calculations DOI

Tasawer Shahzad Ahmad,

Nimra Ehsan,

Maryam Liaqat

et al.

Results in Physics, Journal Year: 2024, Volume and Issue: 63, P. 107885 - 107885

Published: July 20, 2024

To explore a good candidate for solar cell applications as an alternative to lead-independent materials, we calculated the structural and mechanical stability of Rb2TlSbX6 (X = Cl, Br, I) compounds with PBEsol potential. The optoelectronic thermoelectric behaviors these are computed TB-mBJ Our results indicate that materials possessed excellent structural, mechanical, thermal on basic values their Goldsmith's, elastic parameters negative formation energies. dynamic is observed through phonon dispersion curve found all dynamically stable. Poisson Pugh ratios positive value Cauchy's pressure ductile nature materials. We low direct bandgaps Rb2TlSbCl6, (1.486 eV), Rb2TlSbBr6 (2.07 Rb2TlSbI6 (1.04 eV) unlike majority halide double perovskite family have large bandgap in literature. In addition, optical characteristics show absorption conductivity reflectivity energy loss at small ranges. According findings, halogen-based potential be employed photovoltaic absorb applications. Furthermore, Seebeck coefficient, high-power factor figure merit (ZT) room temperature also ensured significance generators.

Language: Английский

Citations

First-principles investigation of structural, electronic, optical and thermoelectric performance of stable inorganic double perovskites A2AlAgBr6(A=K, Rb, Cs) for energy harvesting DOI

Muhammad Jawad,

Amin Ur Rahman,

Shafaat Hussain Mirza

et al.

Chemical Physics, Journal Year: 2024, Volume and Issue: unknown, P. 112463 - 112463

Published: Sept. 1, 2024

Language: Английский

Citations

Investigation of Structural, Optoelectronic, Thermoelectric, and Elastic Properties for Sr2NaXO6 (X = Cl, Br, and I) Advanced Double Perovskite Semiconductors: Ab Initio Study DOI

Nesrine Louati,

F. Oumelaz,

O. Nemiri

et al.

physica status solidi (b), Journal Year: 2025, Volume and Issue: unknown

Published: March 13, 2025

An in‐depth theoretical analysis for structural, optoelectronic, thermoelectric, and elastic characteristics of Sr2NaXO6 (X = Cl, Br, I) double perovskites the first time has been conducted; these analyses are undertaken using WIEN2k package accomplished within density functional theory. Both structural have executed PBEsol scheme; on other hand, improved modified Becke–Johnson (mBJ) scheme proposed by Koller et al. (KTB‐mBJ), electronic, optical, thermoelectric features, in addition to TB‐mBJ electronic properties adopted. The results parameters, energy formation, tolerance factor, octahedral factor reveal possibility experimental synthesis stable ideal cubic structure studied oxide perovskites. simulated band compounds represent that direct bandgap semiconductors, with increasing gap ( E g ) from Sr2NaClO6 Sr2NaIO6. Electronic show exhibit a 1.3538, 1.8073, 3.5202 eV Sr2NaClO6, Sr2NaBrO6, Sr2NaIO6, respectively, KTB‐mBJ potential scheme. quantities determined. Positive values Seebeck coefficient characterize p‐type nature compounds. At temperature 336.8 K, effect strength is same perovskites, value 253.18 μV K −1 . ZT 0.747, 0.734, 0.738 at 1000 respectively. optical such as dielectric function ε ω ), absorption α , parts complex refractive index exhibits high performance titled UV range. calculated constant related parameters mechanically brittle behavior. possible use optoelectronic applications. Moreover, it found notable visible range Sr2NaBrO6 light compound No studies published yet significant perovskite. Consequently, current research bridges both A detailed investigation into constants, mechanical properties, anisotropic behavior also carried out.

Language: Английский

Citations

Physical characteristics of Cs2XTlCl6(X = Sc, Y) double perovskites for energy harvesting applications DOI

Shatha A. Aldaghfag,

Sanam Saleem,

Nasarullah

et al.

Physica B Condensed Matter, Journal Year: 2024, Volume and Issue: 677, P. 415700 - 415700

Published: Jan. 16, 2024

Language: Английский

Citations

First-Principles evaluation of Lead-Free X2NaIO6 (X=Sr, Ba) Double-Perovskite: For optoelectronic and solar cell applications DOI

Asima Aziz, Nazia Bibi,

Muhammad Usman

et al.

Chemical Physics, Journal Year: 2024, Volume and Issue: 586, P. 112405 - 112405

Published: Aug. 1, 2024

Language: Английский

Citations

Vacancy-ordered CsRbGeCl6 and CsRbGeBr6 perovskites as new promising non-toxic materials for photovoltaic applications: A DFT investigation DOI

Redi Kristian Pingak, A. Harbi, Soukaina Bouhmaidi

et al.

Chemical Physics, Journal Year: 2024, Volume and Issue: 584, P. 112348 - 112348

Published: June 1, 2024

Language: Английский

Citations

Study of electronic, mechanical, thermoelectric, and optical aspects of K2AlAg(Br/I)6 for solar cells, and energy storage applications DOI

Taharh Zelai, Ghulam Mustafa, Saud Alotaibi

et al.

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: 163, P. 112344 - 112344

Published: March 24, 2024

Language: Английский

Citations

Optimizing Cs2AgXCl6 (X=Bi, In) double perovskites for light-harvesting devices DOI

Mohamed Eddekkar,

Hassan El-Ouaddi,

A. Labrag

et al.

Materials Today Communications, Journal Year: 2024, Volume and Issue: 40, P. 109449 - 109449

Published: June 4, 2024

Language: Английский

Citations