{"title":"Theoretical investigations on hydroxyl carbon precursor fueled growth of graphene on transition metal substrates","authors":"Chaojie Yu, Haiyang Liu, Xiaoli Sun, Jianjian Shi, Zhiyu Jing, Xiucai Sun, Yuqing Song, Wanjian Yin, Guangping Zhang, Luzhao Sun, Zhongfan Liu","doi":"10.1007/s12274-024-6882-0","DOIUrl":null,"url":null,"abstract":"<p>Transition metal catalyzed chemical vapor deposition (CVD) is considered as the most promising approach to synthesize highquality graphene films, and low-temperature growth of defect-free graphene films is long-term challenged because of the high energy barrier for precursor dissociation and graphitization. Reducing the growth temperature can also bring advantages on wrinkle-free graphene films owing to the minimized thermal expansion coefficient mismatch. This work focuses on density functional theory (DFT) calculations of the carbon source precursor with hydroxyl group, especially CH<sub>3</sub>OH, on low-temperature CVD growth of graphene on Cu and CuNi substrate. We calculated all the possible cleavage paths for CH<sub>3</sub>OH on transition metal substrates. The results show that, firstly, the cleavage barriers of CH<sub>3</sub>OH on transition metal substrates are slightly lower than those of CH<sub>4</sub>, and once CO appears, it is difficult to break the C-O bond. Secondly, the CO promotes a better formation and retention of perfect rings in the early stage of graphene nucleation and reduces the edge growth barriers. Thirdly, these deoxidation barriers of CO are reduced after CO participates in graphene edge growth. This paper provides a strategy for the lowtemperature growth of wrinkles-free graphene on transition metal substrates using CH<sub>3</sub>OH.</p>","PeriodicalId":713,"journal":{"name":"Nano Research","volume":"6 1","pages":""},"PeriodicalIF":9.5000,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Nano Research","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1007/s12274-024-6882-0","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Transition metal catalyzed chemical vapor deposition (CVD) is considered as the most promising approach to synthesize highquality graphene films, and low-temperature growth of defect-free graphene films is long-term challenged because of the high energy barrier for precursor dissociation and graphitization. Reducing the growth temperature can also bring advantages on wrinkle-free graphene films owing to the minimized thermal expansion coefficient mismatch. This work focuses on density functional theory (DFT) calculations of the carbon source precursor with hydroxyl group, especially CH3OH, on low-temperature CVD growth of graphene on Cu and CuNi substrate. We calculated all the possible cleavage paths for CH3OH on transition metal substrates. The results show that, firstly, the cleavage barriers of CH3OH on transition metal substrates are slightly lower than those of CH4, and once CO appears, it is difficult to break the C-O bond. Secondly, the CO promotes a better formation and retention of perfect rings in the early stage of graphene nucleation and reduces the edge growth barriers. Thirdly, these deoxidation barriers of CO are reduced after CO participates in graphene edge growth. This paper provides a strategy for the lowtemperature growth of wrinkles-free graphene on transition metal substrates using CH3OH.
期刊介绍:
Nano Research is a peer-reviewed, international and interdisciplinary research journal that focuses on all aspects of nanoscience and nanotechnology. It solicits submissions in various topical areas, from basic aspects of nanoscale materials to practical applications. The journal publishes articles on synthesis, characterization, and manipulation of nanomaterials; nanoscale physics, electrical transport, and quantum physics; scanning probe microscopy and spectroscopy; nanofluidics; nanosensors; nanoelectronics and molecular electronics; nano-optics, nano-optoelectronics, and nano-photonics; nanomagnetics; nanobiotechnology and nanomedicine; and nanoscale modeling and simulations. Nano Research offers readers a combination of authoritative and comprehensive Reviews, original cutting-edge research in Communication and Full Paper formats. The journal also prioritizes rapid review to ensure prompt publication.