电子带结构的变化与曲的Au2X单层的结构过渡引起的应变
Masahiro Fukuda1, Taisuke Ozaki1
1Institute for Solid State Physics, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581, Japan. masahiro.fukuda@issp.u-tokyo.ac.jp.
Physical chemistry chemical physics : PCCP
|January 11, 2024
概括
应变工程诱导Au2S单层中的结构过渡,改变它们的电子带结构. 这种可调性表明在原子规模的网络设备中有潜在的应用.
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
- 计算化学计算化学
背景情况:
- Au2S可以形成多个转移稳定的单层,包括曲的 η-Au2S 和扭曲的 θ-Au2S 结构.
- 了解这些单层的应变效应对于新型电子应用至关重要.
研究的目的:
- 在Au2S单层中研究应变诱导的结构转变 (η θ).
- 分析由此产生的电子带结构变化.
- 探索Au2X (X = S,Se,Te,Si,Ge) 和Au4SSe单层在设备应用中的潜力.
主要方法:
- 密度函数理论 (DFT) 计算与一般化梯度近似.
- 在拉力和压力双轴应变下分析电子带结构.
- 系统地用其他元素 (Se,Te,Si,Ge) 替代S.
主要成果:
- 在 Γ 点, θ-Au2S 呈现线性带分散,而 η-Au2S 则具有 1.02 eV 的带间隙.
- 带间隙对应变敏感,在 η θ 过渡期间显著变化.
- 元素替代改变电子属性而不改变Au网格.
结论:
- 通过应变工程,Au2S单层表现出可调节的电子特性.
- 单层Au2X家族显示出对原子规模网络设备的前景.
- 结构和电子特性可以通过应变和元素替代量身定制.
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