基板在稳定纳米片中的关键作用:理论探索
Junfeng Gao1, Gang Zhang1, Yong-Wei Zhang1
1Institute of High Performance Computing, A*STAR , Singapore 138632, Singapore.
Journal of the American Chemical Society
|March 30, 2016
概括
找到合适的基质是培养二维半导体的关键. 适度基质相互作用稳定了大量生产和应用的纳米片.
科学领域:
- 材料科学
- 凝聚物质物理学
- 纳米技术
背景情况:
- 是一种二维半导体,具有很高的电荷移动性和直接的带隙.
- 目前的生产方法 (机械/液体剥皮) 限制了批量生产和应用.
- 由于基质稳定的关键作用,直接表皮生长具有挑战性.
研究的目的:
- 研究基质相互作用对纳米片稳定性的影响.
- 为了确定稳定的酸表轴生长的最佳基质特性.
- 为合成选择基质提供准则.
主要方法:
- 一开始的能源优化.
- 进行分子动力学模拟.
- 烯纳米基体相互作用的分析.
主要成果:
- 纳米片的稳定性高度依赖于基质的相互作用强度.
- 与Cu的强相互作用 (0.75 eV/P原子) 会使变得不稳定.
- 与h-BN的弱相互作用 (0.063 eV/P原子) 无法保持二维结构.
- 中等相互作用 (~0.35 eV/P原子) 在现实的时间尺度上稳定了2D特征.
结论:
- 在表层生长过程中,基质选择对稳定至关重要.
- 对于稳定的二维,中度的相互作用强度被认为是最佳的.
- 这些发现为开发大规模生产方法提供了指导.
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