{"title":"Predicting the characteristics of a C<sub>2</sub>B<sub>6</sub> monolayer with ultrahigh carrier mobility.","authors":"Ping Xu, Zhengyang Zhu, Ruxin Zheng, Qingyun Sun, Zhen Ma, Weihua Mu, Zhen Cui","doi":"10.3389/fchem.2024.1482006","DOIUrl":null,"url":null,"abstract":"<p><p>Two-dimensional materials have excellent electronic and optical properties, suggesting absolute advantages in nanodevices. In this work, a new two-dimensional material with a puckered structure, a C<sub>2</sub>B<sub>6</sub> monolayer, is proposed. The material presents dynamic and thermal stability calculated by first-principle simulations. Interestingly, the C<sub>2</sub>B<sub>6</sub> monolayer possesses semiconductor behavior with an ultra-narrow bandgap of approximately 0.671 eV by HSE06 functional. Meanwhile, the hole in the C<sub>2</sub>B<sub>6</sub> monolayer shows ultrahigh mobility at approximately 6,342 cm<sup>2</sup>⋅V<sup>-1</sup>⋅s<sup>-1</sup> in decent transport directions, which is larger than traditional transition metal dichalcogenides materials. More importantly, the pronounced anisotropy of mobility of the electrons and holes can separate the photogenerated charges, suggesting the applications for photocatalytic, photovoltaic and optical and cold chain electronic devices. Then, the novel properties of the light absorption characteristic are obtained, and the anisotropic photocurrent implies the C<sub>2</sub>B<sub>6</sub> monolayer can be used as a potential photoelectric device. Our results provide theoretical guidance for the design and application of two-dimensional materials.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"12 ","pages":"1482006"},"PeriodicalIF":3.8000,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11540763/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Frontiers in Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.3389/fchem.2024.1482006","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/1/1 0:00:00","PubModel":"eCollection","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Two-dimensional materials have excellent electronic and optical properties, suggesting absolute advantages in nanodevices. In this work, a new two-dimensional material with a puckered structure, a C2B6 monolayer, is proposed. The material presents dynamic and thermal stability calculated by first-principle simulations. Interestingly, the C2B6 monolayer possesses semiconductor behavior with an ultra-narrow bandgap of approximately 0.671 eV by HSE06 functional. Meanwhile, the hole in the C2B6 monolayer shows ultrahigh mobility at approximately 6,342 cm2⋅V-1⋅s-1 in decent transport directions, which is larger than traditional transition metal dichalcogenides materials. More importantly, the pronounced anisotropy of mobility of the electrons and holes can separate the photogenerated charges, suggesting the applications for photocatalytic, photovoltaic and optical and cold chain electronic devices. Then, the novel properties of the light absorption characteristic are obtained, and the anisotropic photocurrent implies the C2B6 monolayer can be used as a potential photoelectric device. Our results provide theoretical guidance for the design and application of two-dimensional materials.
期刊介绍：
Frontiers in Chemistry is a high visiblity and quality journal, publishing rigorously peer-reviewed research across the chemical sciences. Field Chief Editor Steve Suib at the University of Connecticut is supported by an outstanding Editorial Board of international researchers. This multidisciplinary open-access journal is at the forefront of disseminating and communicating scientific knowledge and impactful discoveries to academics, industry leaders and the public worldwide.
Chemistry is a branch of science that is linked to all other main fields of research. The omnipresence of Chemistry is apparent in our everyday lives from the electronic devices that we all use to communicate, to foods we eat, to our health and well-being, to the different forms of energy that we use. While there are many subtopics and specialties of Chemistry, the fundamental link in all these areas is how atoms, ions, and molecules come together and come apart in what some have come to call the “dance of life”.
All specialty sections of Frontiers in Chemistry are open-access with the goal of publishing outstanding research publications, review articles, commentaries, and ideas about various aspects of Chemistry. The past forms of publication often have specific subdisciplines, most commonly of analytical, inorganic, organic and physical chemistries, but these days those lines and boxes are quite blurry and the silos of those disciplines appear to be eroding. Chemistry is important to both fundamental and applied areas of research and manufacturing, and indeed the outlines of academic versus industrial research are also often artificial. Collaborative research across all specialty areas of Chemistry is highly encouraged and supported as we move forward. These are exciting times and the field of Chemistry is an important and significant contributor to our collective knowledge.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
