The coupling effect of polarization and lattice strain on charge transfer between quintuple-layer Al2X3/Al2Y3 (X, Y = O, S, Se, Te; X =/Y) interfaces

被引：0
|
作者：
Wang, Xinli [1 ,2 ]
Shi, Xianbiao [1 ,2 ]
Liu, Peng-Fei [1 ,2 ]
Wang, Bao-Tian [1 ,2 ]
Yin, Wen [1 ,2 ,3 ]
机构：
[1] Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China
[2] Spallat Neutron Source Sci Ctr, Dongguan 523803, Peoples R China
[3] Univ Chinese Acad Sci, Beijing 100049, Peoples R China
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2025年 / 246卷
关键词：
Quintuple-layers Al 2 O 3; Ferroelectric materials; Polarization; Interlayer charge transfer; First-principles calculations; 2-DIMENSIONAL FERROELECTRICS; ELECTRIC-FIELD; INTEGRATION; CRYSTAL;
D O I：
10.1016/j.commatsci.2024.113463
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The electronic properties of two-dimensional (2D) polar semiconductor heterostructures are closely related to the degree of interlayer charge transfer. Taking 2D quintuple-layer (QL)-Al2S3 and QL-Al2O3 semiconductor as examples, we study the electronic properties and interlayer charge transfer of QL-Al2S3/Al2O3 interfaces by firstprinciples calculations. The driving force of the directional interlayer charge transfer is the polarization electric field. The kinetic process of interface charge transfer is related to the charge (strain) distribution of QL-Al2S3 and QL-Al2O3. By changing the strain distribution of QL-Al2S3/Al2O3 interfaces with same polarization arrangement, the electronic properties and interfacial charge transfer of heterojunctions can be adjusted. Our work is an important indicator for understanding the dynamic process of interlayer charge transfer between 2D polar semiconductors. In addition, we propose one method for regulating the electronic properties of heterojunctions by coupling polarization and lattice strain.
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页数：10
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