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铁电和应变调节的MoSe₂/Bi₂O₂Se范德瓦尔斯异构结构与带对齐演变

Shucao Lu¹, Yanlu Li¹, Xian Zhao²

¹State Key Laboratory of Crystal Materials and Institute of Crystal Materials, Shandong University, Jinan, 250100, China. liyanlu@sdu.edu.cn.

Physical chemistry chemical physics : PCCP

|July 11, 2023

概括

我们理论上提出了一个新的MoSe₂/Bi₂O₂Se范德瓦尔斯异构结构 (vdWH). 这种材料展示了可调节的频段对齐和偏移,促进了新型电子设备的开发.

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
纳米技术纳米技术

背景情况:

垂直堆叠的二维范德瓦尔斯异构结构 (2D vdWHs) 允许整合各种2D材料.
控制界面相互作用和带对齐对于定制vdWH属性至关重要.
铁电极化为调节异构结构中的电子性质提供了一个有前途的途径.

研究的目的:

从理论上提出和研究一个新的MoSe₂/Bi₂O₂Se 2D vdWH.
为了探索这种异构结构的电子特性和频段对齐.
评估铁电极化和应变对带偏移的影响.

主要方法:

一个MoSe₂/Bi₂O₂Se异构结构的理论建模,其中一个尾式拉链Bi₂O₂Se单层.
在不同的铁电极化和应变条件下计算带对齐和带偏移.
分析电子和孔迁移特征.

主要成果:

预测MoSe₂/Bi₂O₂Se.Se的单极屏障结构具有显著的导电带偏移和可以忽略的价值带偏移.
电子迁移被有效地阻止,而孔迁移仍然不受阻碍.
在Type-I和Type-II之间进行带对齐过渡,通过铁电极化和双轴应变进行可调的偏移.

结论:

拟议的MoSe₂/Bi₂O₂Se vdWH具有可控制的电子特性.
该材料独特的带结构和可调节的偏移对先进的电子设备应用有希望.
这项理论工作为实验实现和设备开发铺平了道路.

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