First-principles study of electric field and strain modulation in GaS-BSe vdW heterostructured bilayer for bandstructure engineering
First-principles study of electric field and strain modulation in GaS-BSe vdW heterostructured bilayer for bandstructure engineering
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用于能带工程的 GaS-BSe vdW 异质结构双层电场和应变调制的第一性原理研究
DOI：
10.1016/j.matchemphys.2021.125615
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发表时间：
2022-02
影响因子：
4.6
通讯作者：
Wanjun Li
中科院分区：
文献类型：
--
作者：
Honglin Li;Yuanqiang Xiong;Hong Zhang;Lijuan Ye;Wanjun Li
受先前对二维（2D）六方结构III-VI族二元单层电子特性研究的启发，这项工作进一步探索了可能的异质结构及其潜在应用。过渡金属二硫属化物（TMDCs）基材料长期以来一直受到人们的关注，但其较低的迁移率极大地阻碍了其进一步的应用。经过多年的探索和研究，构建具有理想能带排列的异质结构的相关复合形式和合成方法已经得到很好的发展。基于密度泛函理论（DFT），我们通过 vdW 相互作用将单层 GaS 和 BSe 结合起来，获得具有明确的 II 型排列的新异质结构形式。这项工作首次证明GaS-BSe异质结构可以完全满足所有理想标准，并且比原始结构具有更好的迁移率。我们发现施加的电场可以调整I型和II型之间的能带排列，而施加的应变可以将两种异质结构保持在相对较宽的II型范围内，从而有效地分离空间中的光生载流子。施加拉伸应变的结构可以促进太阳光谱内的光吸收。当施加外部应变时，s-GaS 的预测效率可高达 21%。这项工作为设计基于III-VI族单层和s-GaS的新型vdW异质结构提供了一条有前途的途径，具有高度的灵活性和可调谐性，并且是新型电子器件和光催化剂的潜在候选者。
Inspired by previous studies on the electronic properties of the two-dimensional (2D) hexagonal structure group III-VI binary monolayers, this work further explores possible heterostructures and their potential applications. People have been focusing on transition metal dichalcogenides (TMDCs) based materials for a long time, while the low mobility greatly hinders their further application. After years of exploration and research, the related composite forms and synthesis methods for constructing a heterostructure with ideal band alignment have been well developed. Based on the density functional theory (DFT), we here combine monolayer GaS and BSe through vdW interaction to obtain a new heterostructure form with well-defined type-II alignment. This work proves for the first time that GaS-BSe heterostructures can fully meet all ideal criteria and has a better mobility than pristine structures. We found that the applied electric field can adjust the band alignment between type-I and type-II, while the applied strain can maintain two heterostructures within a relatively wide type-II range, thereby effectively separating the light-induced carriers in space. The tensile strain applied structure can promote light absorption within the solar spectrum. When an external strain is applied, the predicted efficiency of s-GaS can be as high as 21%. This work provides a promising route to design new vdW heterostructures based on group III-VI monolayers and s-GaS with high flexibility and tunability, and is a potential candidate for new electronic devices and photocatalysts.
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