Effect of Ti Doping on the Structural, Electronic, Optical and Thermoelectric Properties of ZrO₂: A Systematic DFT Approach

Advanced Theory and Simulations, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 16, 2025

Abstract In this work, the density functional theory (DFT) calculations in wien2k code to investigate effect of (Titanium) Ti doping (25% and 50%) ZrO 2 is utilized. The negative values E f, i.e., −2.14, −3.42 −2.31 as well energy versus volume curves show stability pure, 25% 50% doped . From band structure states results it confirmed that upon Ti, gap become direct from indirect reduces 3.10 eV 1.26(25% doped)/1.16(50% doped). optical investigations reveal incorporation improved properties significantly, which significance these materials for optoelectronic device applications. thermoelectric are investigated using Boltzmann transport theory. Seebeck coefficient, electronic conductivity, thermal power factor figure merit calculated. obtained under study compounds best candidates different

Language: Английский

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Unlocking the Secrets of Alkali Metal Substitutions on Ground State Properties of Scheelite Oxides for Prospective Green Energy Applications

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2025, Volume and Issue: unknown

Published: April 23, 2025

Language: Английский

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Superior photo-diode performance of dual-phase ZrO2 spheres as interfacial layers in Cu/ZrO2/n-Si MIS structure schottky barrier diodes

Optical Materials, Journal Year: 2025, Volume and Issue: unknown, P. 117076 - 117076

Published: April 1, 2025

Language: Английский

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Tailoring the properties of ZrO2 through praseodymium doping: A combined DFT and experimental investigation

Materials Science and Engineering B, Journal Year: 2025, Volume and Issue: 319, P. 118374 - 118374

Published: May 1, 2025

Language: Английский

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