结构性和电子性质的演变在散装单层过渡时在二硫化中进行了标准化描述
Aleksey Baglov1,2, Liudmila Khoroshko1,2, Anastasiya Zhoidzik1
1Belarusian State University, Faculty of Physics, 4 Nezavisimosti Av., Minsk, 220030, Belarus.
Heliyon
|April 8, 2024
概括
我们使用密度函数理论 (DFT) 研究了二硫化 (ReS2) 批量和单层形式. 为ReS2等2D晶体提出了一种新方法,显示散装ReS2具有1.20 eV的带隙,而单层ReS2具有1.45 eV的带隙.
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
- 计算化学的计算化学
背景情况:
- 二硫化物 (ReS2) 在散装和单层形式中表现出独特的结构和电子特性.
- 了解这些特性对于开发新型电子和光电子设备至关重要.
- 之前的研究已经探讨了ReS2,但对于低对称的分层材料需要一种标准化的计算方法.
研究的目的:
- 通过第一原则计算,研究散装和单层ReS2的结构和电子特性.
- 提出和验证一种标准化的方法来描述密度函数理论 (DFT) 研究中的单元细胞,特别是对于"人工"板块单元细胞.
- 为了比较3D和2DBrillouin区域的电子带分散,并分析维度对ReS2半导体特性的影响.
主要方法:
- 密度函数理论 (DFT) 计算使用伪电位.
- 开发和应用标准化方法,用于批量和板块单元细胞描述.
- 分析电子带分散,电子状态密度 (DOS),分子轨道和电子差密度图.
- 进行了穆利肯和沃罗诺伊种群分析.
主要成果:
- 对散装ReS2计算出1.20 eV的直接带间隙,在X点进行直接过渡,与实验数据保持一致.
- 单层ReS2表现出1.45 eV的带间隙增加,直接过渡转移到布里卢因区域中心 (Γ点).
- 单层ReS2是一种直间隙半导体,但在狭窄的低温范围内,它变得准直,过渡值在 Γ 点以下为 3.3 meV.
结论:
- 提出的二维计算方法对于研究低对称性层状晶体,如ReS2.2,是有利的.
- 从散装到单层ReS2的过渡导致电子属性的显著变化,包括带隙扩大和过渡点转移.
- 该研究提供了对ReS2电子结构的全面分析,提供了对2D极限中弱量子束效应的见解.
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