Discovery of a new zinc oxide semiconductor: 21R polytype DOI Creative Commons
Matej Fonović, Jelena Zagorac, Maria Čebela

и другие.

Structural Dynamics, Год журнала: 2025, Номер 12(2)

Опубликована: Март 1, 2025

Zinc oxide (ZnO) is a notable semiconductor with range of interesting electronic and optical properties. Polytypic behavior crystal structures can strongly affect the properties materials, especially in ZnO. We report first prediction new 21R polytype zinc advanced Ab initio calculations were carried out using two-hybrid functionals: HSE06 PBE0. Structural different ZnO polytypes investigated, theoretical data concurred experimental results. This be further exploited for various applications based on their unique Electronic studied band density states (DOS). Present DFT agree very well previous measurements known polytypes, found as direct gap semiconductor. The size case hybrid functional calculated to 2.79 eV PBE0 3.42 eV. Understanding structure-property relationship helps tailoring specific optimizing its performance technological contexts, an material, possible such 0D, 1D, 2D, 3D materials.

Язык: Английский

Discovery of a new zinc oxide semiconductor: 21R polytype DOI Creative Commons
Matej Fonović, Jelena Zagorac, Maria Čebela

и другие.

Structural Dynamics, Год журнала: 2025, Номер 12(2)

Опубликована: Март 1, 2025

Zinc oxide (ZnO) is a notable semiconductor with range of interesting electronic and optical properties. Polytypic behavior crystal structures can strongly affect the properties materials, especially in ZnO. We report first prediction new 21R polytype zinc advanced Ab initio calculations were carried out using two-hybrid functionals: HSE06 PBE0. Structural different ZnO polytypes investigated, theoretical data concurred experimental results. This be further exploited for various applications based on their unique Electronic studied band density states (DOS). Present DFT agree very well previous measurements known polytypes, found as direct gap semiconductor. The size case hybrid functional calculated to 2.79 eV PBE0 3.42 eV. Understanding structure-property relationship helps tailoring specific optimizing its performance technological contexts, an material, possible such 0D, 1D, 2D, 3D materials.

Язык: Английский

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