Graphene Encapsulated Growth of 2D Materials

石墨烯封装的二维材料生长

• 批准号: 1808900
• 负责人: Joan Redwing
• 金额: $ 43万
• 依托单位: Pennsylvania State Univ University Park
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2018
• 资助国家: 美国
• 起止时间: 2018-07-01 至 2023-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1808900&HistoricalAwards=false
• 关键词: Graphene; Encapsulated; Growth; 2D; Materials

Nontechnical description: The project explores the use of graphene encapsulated growth for the formation of single layer (also known as two dimensional) of traditionally three dimensional materials with a specific focus on materials that emit light in the ultraviolet range. The graphene encapsulated growth process, which was initially demonstrated for the synthesis of two dimensional gallium nitride, involves the diffusion and reaction of growth species within the ultrathin space that is present beneath graphene formed on silicon carbide. The research, which combines both experimental studies and molecular simulations, is aimed at developing a fundamental understanding of the synthesis process, aiming to achieve improved control and scalability, as well as to expand the technique to the synthesis of other two dimensional nitrides and oxides. The realization of large area, uniform and reproducible two dimensional nitride and oxide films impacts a range of technologies including quantum communication and computing, ultraviolet emitters and detectors and high frequency/high power electronics. The activities provide collaborative research opportunities for a graduate student, a postdoctoral scholar and several undergraduate students and also engages high school students from underrepresented groups and economically disadvantaged backgrounds.Technical description: The research focuses on fundamental studies of defects and growth chemistry relevant to the synthesis of two dimensional nitride and oxide films via graphene encapsulated growth within a metalorganic chemical vapor deposition environment. Experimental studies focus on controlling the type and density of defects in the graphene layer in order to understand their impact on the adsorption and reaction of gallium and nitrogen precursors as assessed by surface chemical analysis. Collaborative research employs atomic resolution characterization techniques including scanning tunneling microscopy and aberration-corrected scanning transmission electron microscopy with chemical analysis to provide detailed insights on defects and the structure and chemistry of synthesized materials. The experiments are supported by atomistic-scale simulations, which are used to study precursor thermal decomposition and adsorption on the graphene surface, species transport on and through the graphene layer and sub-surface reactions that lead to gallium nitride formation. To enable these simulations, the research team extends existing ReaxFF parameter sets to gallium/graphene systems and uses these, in conjunction with molecular dynamics and Monte Carlo techniques, to study chemical and diffusion events. The studies also extend the technique to investigate the synthesis of other two dimensional nitrides and oxides. The overall goal of the project is the development of graphene encapsulated growth as a general platform for the synthesis of novel two dimensional materials.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

非技术性描述：该项目探索使用石墨烯封装生长来形成传统三维材料的单层（也称为二维），特别关注在紫外线范围内发光的材料。最初被证明用于合成二维氮化镓的石墨烯包封的生长过程涉及生长物质在碳化硅上形成的石墨烯下方存在的石墨烯空间内的扩散和反应。该研究结合了实验研究和分子模拟，旨在对合成过程进行基本了解，旨在实现更好的控制和可扩展性，并将该技术扩展到其他二维氮化物和氧化物的合成。大面积、均匀且可再现的二维氮化物和氧化物薄膜的实现影响了一系列技术，包括量子通信和计算、紫外发射器和检测器以及高频/高功率电子学。这些活动为一名研究生、一名博士后学者和几名本科生提供了合作研究的机会，也吸引了来自代表性不足群体和经济弱势背景的高中生。本研究的重点是在金属有机化学气相中通过石墨烯包裹生长合成二维氮化物和氧化物薄膜的缺陷和生长化学的基础研究沉积环境实验研究的重点是控制石墨烯层中缺陷的类型和密度，以了解它们对镓和氮前体的吸附和反应的影响，如通过表面化学分析所评估的。合作研究采用原子分辨率表征技术，包括扫描隧道显微镜和像差校正扫描透射电子显微镜与化学分析，以提供对缺陷和合成材料的结构和化学的详细见解。这些实验得到了原子级模拟的支持，用于研究前体在石墨烯表面的热分解和吸附、石墨烯层上和穿过石墨烯层的物质传输以及导致氮化镓形成的亚表面反应。为了实现这些模拟，研究小组将现有的ReaxFF参数集扩展到镓/石墨烯系统，并结合分子动力学和蒙特卡罗技术来研究化学和扩散事件。这些研究还将该技术扩展到研究其他二维氮化物和氧化物的合成。该项目的总体目标是开发石墨烯封装生长，作为合成新型二维材料的通用平台。该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

项目成果

Development and Applications of ReaxFF Reactive Force Fields for Group-III Gas-Phase Precursors and Surface Reactions with Graphene in Metal–Organic Chemical Vapor Deposition Synthesis

• DOI: 10.1021/acs.jpcc.1c01965
• 发表时间: 2021-05
• 期刊: Journal of Physical Chemistry C
• 影响因子: 3.7
• 作者: S. Rajabpour;Q. Mao;Nadire Nayir;J. Robinson;A. V. van Duin

Atomistic-Scale Simulations on Graphene Bending Near a Copper Surface

• DOI: 10.3390/catal11020208
• 发表时间: 2021-02-01
• 期刊: CATALYSTS
• 影响因子: 3.9
• 作者: Kowalik, Malgorzata;Hossain, Md Jamil;van Duin, Adri C. T.
• 通讯作者: van Duin, Adri C. T.

Density functional study of Ga intercalation at graphene/SiC heterointerface

• DOI: 10.1557/s43578-022-00530-4
• 发表时间: 2022-03
• 期刊: Journal of Materials Research
• 影响因子: 2.7
• 作者: Nadire Nayir

Atomistic-Scale Simulations of the Graphene Growth on a Silicon Carbide Substrate Using Thermal Decomposition and Chemical Vapor Deposition

• DOI: 10.1021/acs.chemmater.0c02121
• 发表时间: 2020-09
• 期刊: Chemistry of Materials
• 影响因子: 8.6
• 作者: Weiwei Zhang;A. V. van Duin

Gas source chemical vapor deposition of hexagonal boron nitride on C-plane sapphire using B2H6 and NH3

使用 B2H6 和 NH3 在 C 面蓝宝石上气源化学气相沉积六方氮化硼

• DOI: 10.1557/s43578-021-00446-5
• 发表时间: 2021
• 期刊: Journal of Materials Research
• 影响因子: 2.7
• 作者: Bansal, Anushka;Zhang, Xiaotian;Redwing, Joan M.
• 通讯作者: Redwing, Joan M.