Discovery of a new zinc oxide semiconductor: 21R polytype.

IF 2.3 2区物理与天体物理 Q3 CHEMISTRY, PHYSICAL

Structural Dynamics-Us Pub Date : 2025-03-27 eCollection Date: 2025-03-01 DOI:10.1063/4.0000296

Matej Fonović, Jelena Zagorac, Maria Čebela, Dragana Jordanov, Dejan Zagorac

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引用次数: 0

Abstract

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

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一种新型氧化锌半导体的发现：21R多型。

氧化锌（ZnO）是一种引人注目的半导体，具有一系列有趣的电子和光学性质。晶体结构的多型行为会强烈地影响材料的性能，尤其是在ZnO中。我们首次预测了具有先进性能的氧化锌中的新型21R多型。采用双混合泛函：HSE06和PBE0进行从头计算。研究了不同ZnO多型的结构特性，理论数据与实验结果相吻合。这可以根据其独特的属性进一步用于各种应用程序。利用能带结构和态密度（DOS）研究了其电子性能。目前的DFT计算与已知ZnO多型的计算和测量结果吻合良好，发现新的21R多型是一种直接带隙半导体。混合HSE06的带隙大小计算为2.79 eV，而PBE0的带隙大小为3.42 eV。了解结构-性能关系有助于为特定应用定制氧化锌并优化其在各种技术背景下的性能，特别是作为先进的半导体材料，具有可能的应用，如0D， 1D， 2D和3D材料。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Structural Dynamics-Us CHEMISTRY, PHYSICALPHYSICS, ATOMIC, MOLECU-PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

CiteScore

5.50

自引率

3.60%

发文量

审稿时长

16 weeks

期刊介绍： Structural Dynamics focuses on the recent developments in experimental and theoretical methods and techniques that allow a visualization of the electronic and geometric structural changes in real time of chemical, biological, and condensed-matter systems. The community of scientists and engineers working on structural dynamics in such diverse systems often use similar instrumentation and methods. The journal welcomes articles dealing with fundamental problems of electronic and structural dynamics that are tackled by new methods, such as: Time-resolved X-ray and electron diffraction and scattering, Coherent diffractive imaging, Time-resolved X-ray spectroscopies (absorption, emission, resonant inelastic scattering, etc.), Time-resolved electron energy loss spectroscopy (EELS) and electron microscopy, Time-resolved photoelectron spectroscopies (UPS, XPS, ARPES, etc.), Multidimensional spectroscopies in the infrared, the visible and the ultraviolet, Nonlinear spectroscopies in the VUV, the soft and the hard X-ray domains, Theory and computational methods and algorithms for the analysis and description of structuraldynamics and their associated experimental signals. These new methods are enabled by new instrumentation, such as: X-ray free electron lasers, which provide flux, coherence, and time resolution, New sources of ultrashort electron pulses, New sources of ultrashort vacuum ultraviolet (VUV) to hard X-ray pulses, such as high-harmonic generation (HHG) sources or plasma-based sources, New sources of ultrashort infrared and terahertz (THz) radiation, New detectors for X-rays and electrons, New sample handling and delivery schemes, New computational capabilities.