用主要组元素杂的日耳曼烯的理论表征
Pablo A Denis1, Jose A S Laranjeira2, Julio R Sambrano2
1Computational Nanotechnology, DETEMA, Facultad de Química, UDELAR, CC 1157, 11800, Montevideo, Uruguay.
概括
研究了germanene的替代性兴奋剂,发现是最容易被纳入的兴奋剂. 碳和硫兴奋剂有效地打开了带隙,表明了新的半导体材料的潜力.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 计算材料科学科学 计算材料科学
背景情况:
- 德国烯是一种类似于石墨烯的二维材料,对电子应用具有前景.
- 通过兴奋剂来控制germanene的电子性质对于设备工程至关重要.
- 替代性兴奋剂提供了一个调整二维材料带结构的途径.
研究的目的:
- 调查各种替代性兴奋剂 (B,C,N,O,Al,Si,P,S,Ga,As,Se) 对的作用.
- 分析兴奋剂对德曼烯带隙,有效质量和兴奋剂排列的影响.
- 为了确定可以导致在germanene中获得可取的半导体特性的辅助剂和配置.
主要方法:
- 用密度函数计算来模拟德国人的替代性兴奋剂.
- 系统地研究剂的结合,带隙的开放和有效质量的计算.
- 对剂位点偏好的分析以及在germanene网格内的原子排列.
主要成果:
- ,,碳和都很容易被纳入德国晶格.
- 大多数兴奋剂有效地打开了带隙,碳和硫是最有效的.
- 碳化导致电子和孔的有效质量最低 (0.09),表明半导体内在的行为,类似于化物化系统.
- 兴奋剂通常表现出随机配置,除了硫和,它们显示出特定的排列偏好,硫形成了类似于硫的结构.
结论:
- 替代性兴奋剂是一种可行的策略,用于设计germanene的电子特性.
- 碳和硫兴奋剂对于带隙工程特别有效,创造了半导体的内在特性.
- 由硫补充剂形成的独特的烯样结构表明,德可能具有新的电子性质.
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