Effect of Ti Doping on the Structural, Electronic, Optical and Thermoelectric Properties of ZrO2: A Systematic DFT Approach DOI Open Access
Muhammad Jawad, Sikander Azam,

Amin Ur Rahman

и другие.

Advanced Theory and Simulations, Год журнала: 2025, Номер unknown

Опубликована: Янв. 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

Язык: Английский

Effect of Ti Doping on the Structural, Electronic, Optical and Thermoelectric Properties of ZrO2: A Systematic DFT Approach DOI Open Access
Muhammad Jawad, Sikander Azam,

Amin Ur Rahman

и другие.

Advanced Theory and Simulations, Год журнала: 2025, Номер unknown

Опубликована: Янв. 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

Язык: Английский

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