α-In_(2)Se_(3)/PtX_(2)(X=S,Se,Te)异质结电子结构调控研究  

Study of electronic structure regulation ofα-In_(2)Se_(3)/PtX_(2)(X=S,Se,Te)heterojunction

作　　者：韩善成 李京杰 王楠[2] 黄火林 郝松 HAN Shancheng;LI Jingjie;WANG Nan;HUANG Huolin;HAO Song(School of Optoelectronic Engineering and Instrumentation Science,Dalian University of Technology,Dalian 116024,China;School of Integrated Circuits,Dalian University of Technology,Dalian 116024,China)

机构地区：[1]大连理工大学光电工程与仪器科学学院,辽宁大连116024 [2]大连理工大学集成电路学院,辽宁大连116024

出　　处：《大连理工大学学报》2025年第1期1-9,共9页Journal of Dalian University of Technology

基　　金：国家自然科学基金资助项目(62204030)。

摘　　要：二维范德华异质结因其无悬挂键界面和无应力失配等特性,在后摩尔时代的高性能电子学领域具备广泛的应用潜力.然而,当前二维范德华异质结的原子结构固定,限制了对其物性的动态调控.因此提出了利用二维铁电材料α-In_(2)Se_(3)与PtX_(2)(X=S,Se,Te)构建范德华异质结,并通过电场调控α-In_(2)Se_(3)的结构,从而实现对α-In_(2)Se_(3)/PtX_(2)原子结构和电子结构的动态调控.基于第一性原理计算,异质结带隙取决于α-In_(2)Se_(3)的极化方向,α-In_(2)Se_(3)/PtS2、α-In_(2)Se_(3)/PtSe_(2)、α-In_(2)Se_(3)/PtTe_(2)带隙分别为1.25/1.66 eV、0.74/1.34 eV、0.34/0.77 eV.此外,α-In_(2)Se_(3)的极化翻转可调控异质结的能带排列类型,α-In_(2)Se_(3)/PtS2能带排列从Ⅰ型变为Ⅱ型;α-In_(2)Se_(3)/PtSe_(2)能带排列虽保持Ⅱ型,但能带相对位置发生变化;α-In_(2)Se_(3)/PtTe_(2)能带排列从Ⅱ型变为Ⅰ型.通过二维铁电材料的极化翻转来调控二维范德华异质结电子性质的技术路径,为未来智能电子器件的实现提供了潜在的技术方案.Two-dimensional(2D)van der Waals(vdW)heterojunctions hold significant promise for high-performance electronics in the post-Moore era,owing to their unique properties including dangling bond-free interfaces and minimal stress mismatch.However,the static nature of the atomic structures in existing 2D vdW heterojunctions poses a challenge for dynamically tuning their physical properties.To address this limitation,it is proposed to construct vdW heterojunctions comprising the 2D ferroelectric materialα-In_(2)Se_(3)and PtX_(2)(X=S,Se,Te).The structure ofα-In_(2)Se_(3)can then be modulated using an electric field,enabling dynamic adjustment of the atomic and electronic structures ofα-In_(2)Se_(3)/PtX_(2).Based on the first-principles calculations,the band gaps of the heterojunctions are shown to depend on the polarization direction ofα-In_(2)Se_(3).Specifically,the band gaps ofα-In_(2)Se_(3)/PtS_(2),α-In_(2)Se_(3)/PtSe_(2)andα-In_(2)Se_(3)/PtTe_(2)are found to be 1.25/1.66 eV,0.74/1.34 eV and 0.34/0.77 eV,respectively.Moreover,the polarization flip inα-In_(2)Se_(3)facilitates a notable shift in heterojunction band alignment:α-In_(2)Se_(3)/PtS_(2)transitions from type-Ⅰto type-Ⅱband alignment;α-In_(2)Se_(3)/PtSe_(2)exhibits modifications in the relative positions of its energy bands though maintaining type-Ⅱband alignment;andα-In_(2)Se_(3)/PtTe_(2)transitions from type-Ⅱto type-Ⅰband alignment.The technical pathway for modulating the electronic states of 2D vdW heterojunctions via the polarization flip ofα-In_(2)Se_(3)offers a potential technological foundation for the development of future smart electronic devices.

关 键 词：铁电性 二维材料 范德华异质结 电子结构 

分 类 号：O469[理学—凝聚态物理]