First-principles study on the stability and optoelectronic properties of the novel C6O2 nanostructure

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2024-09-11 DOI:10.1016/j.ssc.2024.115693

Shirin Amirian , Hamidreza Alborznia , Shahram Yalameha

{"title":"First-principles study on the stability and optoelectronic properties of the novel C6O2 nanostructure","authors":"Shirin Amirian , Hamidreza Alborznia , Shahram Yalameha","doi":"10.1016/j.ssc.2024.115693","DOIUrl":null,"url":null,"abstract":"<div>This study presents the prediction of a novel 2D nanostructure, C6O2, characterized as a direct bandgap semiconductor with a rectangular atomic arrangement. Employing computational codes based on density functional theory (DFT), we optimized the lattice parameters, yielding (a = 6.26 Å and b = 2.43 Å). Stability analysis, including cohesive energy (with a value of −7.85 eV/atom) and phonon dispersion within the first Brillouin zone, confirms the acceptable stability of the C6O2 structure. Electronic properties in the ground state were investigated using both HSE06 and GGA approaches. Our results indicate that the predicted structure exhibits a direct bandgap with energy values of 0.108 eV (PBE), 0.11 eV (mBJ), and 0.415 eV (HSE06) at the M point. Furthermore, we explored the optical properties of this nanostructure using the HSE06 approach. Notably, the ground state exhibits moderate absorption across the visible light spectrum (around 3–5 eV) and a low reflection rate. These findings suggest that C6O2 holds promise for future experimental endeavors in designing electro-optical applications.</div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"394 ","pages":"Article 115693"},"PeriodicalIF":2.1000,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Solid State Communications","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0038109824002709","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}

引用次数: 0

Abstract

This study presents the prediction of a novel 2D nanostructure, C₆O₂, characterized as a direct bandgap semiconductor with a rectangular atomic arrangement. Employing computational codes based on density functional theory (DFT), we optimized the lattice parameters, yielding (a = 6.26 Å and b = 2.43 Å). Stability analysis, including cohesive energy (with a value of −7.85 eV/atom) and phonon dispersion within the first Brillouin zone, confirms the acceptable stability of the C₆O₂ structure. Electronic properties in the ground state were investigated using both HSE06 and GGA approaches. Our results indicate that the predicted structure exhibits a direct bandgap with energy values of 0.108 eV (PBE), 0.11 eV (mBJ), and 0.415 eV (HSE06) at the M point. Furthermore, we explored the optical properties of this nanostructure using the HSE06 approach. Notably, the ground state exhibits moderate absorption across the visible light spectrum (around 3–5 eV) and a low reflection rate. These findings suggest that C₆O₂ holds promise for future experimental endeavors in designing electro-optical applications.

Abstract Image

查看原文本刊更多论文

新型 C6O2 纳米结构稳定性和光电特性的第一性原理研究

本研究预测了一种新型二维纳米结构--C6O2，其特点是具有矩形原子排列的直接带隙半导体。利用基于密度泛函理论（DFT）的计算代码，我们优化了晶格参数，得到（a = 6.26 Å 和 b = 2.43 Å）。稳定性分析（包括内聚能（值为 -7.85 eV/原子）和第一布里渊区内的声子色散）证实了 C6O2 结构具有可接受的稳定性。我们使用 HSE06 和 GGA 方法研究了基态的电子特性。结果表明，所预测的结构具有直接带隙，在 M 点的能值分别为 0.108 eV（PBE）、0.11 eV（mBJ）和 0.415 eV（HSE06）。此外，我们还利用 HSE06 方法探索了这种纳米结构的光学特性。值得注意的是，基态在可见光光谱（约 3-5 eV）范围内表现出适度的吸收和较低的反射率。这些研究结果表明，C6O2 为未来设计电光应用的实验工作带来了希望。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.