Structural, mechanical, electronic, optical, and thermoelectric properties of Sr2XUO6 (X = Cr, Dy): A first principles investigation for photovoltaic applications - Details

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Abstract：

The　physical　characteristics　of　double　perovskites　(DPs)　Sr2XUO6　(X　=　Cr,　Dy)　are　investigated　using　a　DFT-based　analysis.　According　to　the　findings,　both　Sr2CrUO6　and　Sr2DyUO6　retain　the　cubic　structures.　From　the　spin-resolved　band　structure　(BS)　and　density　of　states　(DOS)　graphs,　the　semiconductor　behavior　was　confirmed　for　Sr2CrUO6　and　Sr2DyUO6.The　calculated　band　gap　(Eg)　for　the　Sr2CrUO6　is　0.94　eV　in　spin-up　region　and　3.43　eV　in　spin-down　region　while　for　Sr2DyUO6,　it　is　0.31　eV　in　spin-up　region　and　0.46　eV　for　spin-down.　Magnetic　properties　showed　the　magnetic　moments　(μB)　for　Sr2CrUO6　and　Sr2DyUO6,　as　4.00328　μB　and　4.34692　μB,　correspondingly.　The　magnetic　moment＇s　integral　quantities　reveal　ferromagnetic　(FM)　character.　Optical　characteristics　were　also　examined　for　Sr2CrUO6　and　Sr2DyUO6,　the　measured　values　of　ε1(ω)　at　zero　energy　are　approximately　5.05　and　9.94,　correspondingly.　The　highest　values　of　σ(ω)　for　Sr2CrUO6　and　Sr2DyUO6　are　calculated　at　7.64　eV　and　7.72　eV,　correspondingly,　indicating　their　appropriateness　for　the　UV　range.　Thermoelectric　(TE)　features　showed　the　high　seebeck　at　lower　temperature　values　suggesting　their　potential　in　TE　uses.　These　findings　show　the　potential　of　these　DPs　for　applications　in　optoelectronic　and　TE　devices.　©　2025　Elsevier　Ltd

Keyword：

Optoelectronic Double perovskite oxides First principles Thermoelectric Mechanical

Author Community：

[ 1 ] [Tabassam M.N.]College of Physics and Optoelectronics Engineering, Shenzhen University, Shenzhen, 518060, China
[ 2 ] [Shahzad A.]College of Electronics and Information Engineering, Shenzhen University, Shenzhen, 518060, China
[ 3 ] [Almunyif A.A.]Department of Physics, College of Sciences, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia
[ 4 ] [Ali S.]College of Mechanical and Energy Engineering, Beijing University of Technology, Beijing, 100124, China
[ 5 ] [Murtaza S.]Department of Physics, University of Agriculture, Faisalabad, 38040, Pakistan
[ 6 ] Nasarullah, Department of Physics, University of Agriculture, Faisalabad, 38040, Pakistan
[ 7 ] [Shahid M.]School of Mathematics, Statistics and Mechanics, Beijing University of Technology, Beijing, 100124, China

Reprint Author's Address：

[Nasarullah]Department of Physics, University of Agriculture, Faisalabad, 38040, Pakistan; email: thenasru@hotmail.com

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Source ：

Journal of Physics and Chemistry of Solids

ISSN： 0022-3697

Year： 2025

Volume： 204

4 . 0 0 0

JCR@2022

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ESI Highly Cited Papers on the List： 0 Unfold All

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30 Days PV： 7

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