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中国物理学会期刊

二维铁电In2Se3/InSe垂直异质结能带的应力调控

CSTR: 32037.14.aps.70.20211158

Strain control of two-dimensional ferroelectric In2Se3/InSe vertical heterojunction energy band

CSTR: 32037.14.aps.70.20211158
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  • 近年来, 二维铁电异质结在高密度存储及光电器件等领域展现了应用潜能, 开发新颖二维铁电异质结是当前的一个重要研究方向. 本论文采用第一性原理计算研究二维铁电材料α-In2Se3与二维单层InSe组成的In2Se3/InSe垂直异质结的能带结构及应力调控. 计算表明, In2Se3/InSe异质结为间接带隙半导体, 具有II型能带匹配. 当In2Se3的极化方向垂直表面朝外时, 带隙大小为0.50 eV, 价带顶和导带底分别来自于InSe和In2Se3; 当In2Se3的极化方向指向面内时, 带隙降低0.04 eV, 价带顶和导带底的来源互换. 在面内拉伸下, 拉伸度越大, 带隙越小. 当极化方向指向面外(内)时, 在双轴拉伸应变达到6%(8%)及以上时会使异质结由半导体转变为导体; 在双轴压缩应变为–6%(–8%)下还可使异质结由间接带隙变为直接带隙; 对于单轴拉伸及压缩, 定性结果与双轴应变一致. 本论文的研究结果表明改变极化方向和施加应力是调控二维In2Se3/InSe铁电异质结的有效方式, 可为设计相关铁电器件提供理论参考.

     

    In recent years, two-dimensional ferroelectric heterojunctions have shown potential applications in the fields of high-density storage and optoelectronic devices. The development of novel two-dimensional ferroelectric heterojunctions is an important current research direction. In this work, first-principles calculations are used to study the band structure and stress control of In2Se3/InSe vertical heterojunction composed of two-dimensional ferroelectric material α-In2Se3 and monolayer InSe. The calculations show that the In2Se3/InSe heterojunction is an indirect band gap semiconductor with type-II band matching. When the polarization direction of In2Se3 is perpendicular to the surface facing outward, the band gap is 0.50 eV, and the top and bottom of the valence band originate from InSe and In2Se3 respectively; when the polarization direction of In2Se3 points inward the plane, the band gap decreases by 0.04 eV, and the sources of the top of the valence band and the bottom of the conduction band are interchanged. Under in-plane stretching, the greater the degree of stretching, the smaller the band gap is. After a certain threshold is exceeded, the heterojunction changes from a semiconductor into a conductor, which can also change the heterojunction with an indirect band gap into that with a direct band gap. The research results of this work show that changing the polarization direction and applying stress is an effective way to control the two-dimensional In2Se3/InSe ferroelectric heterojunction, which can provide a theoretical reference for designing the relevant ferroelectric devices.

     

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