Electronic and optical properties of several cluster-assembled materials based on Zn12O12: a first-principles study

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2024-08-03 DOI:10.1007/s00214-024-03139-4

Peixian Wang, Bin Song, Gaoling Zhao

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Abstract

Based on the first-principles calculations, we systematically studied and fully characterized the electronic structure and optical properties of four novel ZnO phases assembled by Zn₁₂O₁₂ clusters and compared them with the results of wurtzite (WZ) ZnO. The results show that the density of states of the four cluster-assembled materials is similar to that of WZ-ZnO, but the bandgap is larger than that of the latter. Among them, FAU-ZnO, LTA-ZnO, and SOD-ZnO are direct bandgap semiconductors. The calculation of the optical properties of SOD-ZnO is most similar to those of WZ-ZnO, but R-ZnO has higher static permittivity, reflection, and refraction coefficients. Considering that the presence of cage-like voids in cluster-assembled materials is more conducive to doping of various elements, cluster-assembled materials are more likely to change the bandgap and corresponding electronic structure through doping than WZ-ZnO. From this perspective, these two materials have great potential for photocatalytic and optoelectronic device applications.

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基于 Zn12O12 的几种团簇组装材料的电子和光学特性：第一原理研究

在第一性原理计算的基础上，我们系统研究并全面表征了由Zn12O12团簇组装的四种新型氧化锌相的电子结构和光学性质，并将其与沃特兹体（WZ）氧化锌的结果进行了比较。结果表明，四种团簇组装材料的态密度与 WZ-ZnO 相似，但带隙大于后者。其中，FAU-ZnO、LTA-ZnO 和 SOD-ZnO 是直接带隙半导体。SOD-ZnO 的光学性质计算与 WZ-ZnO 最为相似，但 R-ZnO 的静态介电常数、反射和折射系数更高。考虑到团簇组装材料中笼状空隙的存在更有利于各种元素的掺杂，团簇组装材料比 WZ-ZnO 更有可能通过掺杂改变带隙和相应的电子结构。从这个角度来看，这两种材料在光催化和光电器件应用方面具有很大的潜力。

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

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.