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在HOPG和基底板上的六角化的电子结构和表面化学

Didrik René Småbråten^1,2, Inger-Emma Nylund¹, Kenneth Marshall¹

¹Department of Materials Science and Engineering, NTNU Norwegian University of Science and Technology, NO-7491 Trondheim, Norway.

|July 24, 2023

概括

点缺陷显著影响石墨和基板上的六角化 (h-BN) 薄膜. 基板类型决定了电子性能,而像碳这样的缺陷影响了半导体性,这对于材料应用至关重要.

科学领域:

材料科学材料科学材料科学
表面科学是一门学科.
计算化学计算化学

背景情况:

六角化 (h-BN) 是一种具有独特电子和化学特性的二维材料.
h-BN 薄膜与基板之间的相互作用,如高度排序的烧解石墨 (HOPG) 和Ni111) 影响其行为.
点缺陷和杂质可以改变h-BN的内在特性.

研究的目的:

研究点缺陷和基质相互作用对h-BN薄膜特性的影响.
计算h-BN在HOPG和Ni上的结构,表面化学和电子特性.
了解h-BN中内在,氧气和碳缺陷的作用.

主要方法:

使用密度函数理论 (DFT) 的计算.
模拟包括原始的h-BN,具有内在,氧和碳缺陷的h-BN,以及石墨烯混合结构.
分析了电子结构,表面化学和缺陷形成能量.

主要成果:

将h-BN与HOPG的电子解导致了类似散装的特性,而Ni(111) 则诱导了金属行为.
替代缺陷的形成能量低于内在缺陷,空缺可能被氧气或碳填充.
在位上的碳替代会诱导n型半导体,特别是在HOPG上.
在Ni{111}上h-BN表现出较低的缺陷形成能量.
h-BCN混合结构是N-C结合的.
多层h-BN薄膜会从基板上进行电子解.

结论:

基质选择极大地影响h-BN电子特性和缺陷化学.
缺陷工程,特别是碳,提供了一条调整h-BN半导体行为的途径.
了解薄膜-基板相互作用是设计基于h-BN的功能设备的关键.

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