从第一原则中探索原子薄β-TeO的内在和外在类型可变性
Rafael Costa-Amaral1, Soungmin Bae1, Thi Ngoc Huyen Vu1
1Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan.
ACS applied materials & interfaces
|December 26, 2024
概括
内在缺陷不能解释二维β-TeO2.2中的p型导电性. 相反,孔导可能是由杂质状态或基质效应引起的,Bi作为剂显示出希望.
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
- 半导体物理 半导体物理
背景情况:
- 二维 (2D) β-TeO2是一种具有高孔流动性的透明材料,使其对光电子和电源设备具有吸引力.
- 控制其p型导电性和可配电性的基本机制尚不清楚.
- 了解这些机制对于优化其在电子应用中的性能至关重要.
研究的目的:
- 研究内在和外在点缺陷在单层和双层β-TeO2的p型导电性中的作用.
- 探索在二维β-TeO2.2中实现p型导电性的潜在剂.
- 为了阐明在这种材料中负责孔导的机制.
主要方法:
- 在理论计算中使用了Heyd-Scuseria-Ernzerhof (HSE) + D3混合函数.
- 研究了单层和双层β-TeO2的内在和外在点缺陷.
- 研究了使用十种三价元素的替代性兴奋剂.
主要成果:
- 大多数内在缺陷不会导致2Dβ-TeO2.2中的p型兴奋剂.
- 和污染可以降低p型导电性.
- 孔导电很可能是由于通过局部杂质状态或基质效应跳跃而引起的.
- (Bi) 显示了浅层的受体水平,但所有兴奋剂都会产生深层的局部状态.
- 单层β-TeO2由于减少自我补偿,比双层具有优势.
结论:
- 内在缺陷不是2Dβ-TeO2.2中p型导电性的主要来源.
- 提出了诸如跳跃导电和基板效应等替代机制.
- 石兴奋剂是一种潜在的途径,但缺陷状态需要仔细管理.
- 单层2Dβ-TeO2由于减少自我补偿,对p型兴奋剂具有前景,为电子设备的缺陷工程提供了一条途径.
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