Effects of Components Modulation on the Type of Band Alignments for PbI2/WS2 van der Waals Heterostructure,Physica Status Solidi-Rapid Research Letters

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Effects of Components Modulation on the Type of Band Alignments for PbI2/WS2 van der Waals Heterostructure
Physica Status Solidi-Rapid Research Letters ( IF 2.5 ) Pub Date : 2020-05-04 , DOI: 10.1002/pssr.202000016
Meng-Ya Qian ₁ , Zhuo-Liang Yu ₁ , Qiang Wan ₁ , Peng-Bin He ₁ , Biao Liu ₂ , Jun-Liang Yang ₂ , Chun-Mei Xu ₁ , Meng-Qiu Cai ₁

Affiliation

Building semiconductor‐based van der Waals heterostructures (vdWHs) based on 2D materials can integrate the excellent properties of single materials to promote the development of an application for optoelectronics. In general, semiconductor‐based vdWHs have different types of band alignments related to the performance of equipment. However, it is greatly challenging to achieve controllable types of band alignment for a single heterojunction. Herein, the electronic and optical properties of the lead iodide/tungsten disulfide (PbI₂/WS₂) heterostructure are investigated systematically by density functional theory (DFT) calculation. A Type‐I–Type‐II transition of band alignments in PbI₂/WS₂ vdWHs is achieved by partly replacing the S atom in WS₂ monolayer with Se atom. The reason lies in the change of band structure which can be attributed to a transformation in the conduction band minimum (CBM) from the W 5d and S 3p states to Pb 6p orbital in PbI₂/WS₂ vdWHs. Moreover, the averaged hole carrier effective mass of the PbI₂/WSe₂ vdWH has a minimum. The results may provide a direction to explore the transformation in band alignment in semiconductor‐based vdWHs for potential photoelectric applications.

中文翻译：

组分调制对PbI2 / WS2 van der Waals异质结构能带排列类型的影响

基于2D材料构建基于半导体的范德华异质结构（vdWH）可以整合单一材料的出色性能，从而促进光电子应用的发展。通常，基于半导体的vdWH具有与设备性能相关的不同类型的频带对准。然而，对于单个异质结实现可控类型的带对准是很大的挑战。在此，通过密度泛函理论（DFT）计算系统地研究了碘化铅/二硫化钨（PbI ₂ / WS ₂）异质结构的电子和光学性质。PbI ₂ / WS ₂中能带对准的I型到II型转换通过用硒原子部分取代WS ₂单层中的S原子来实现vdWHs 。原因在于能带结构的变化，这可以归因于导带最小值（CBM）从W 5d和S 3p状态转变为PbI ₂ / WS ₂ vdWHs中的Pb 6p轨道。此外，碘化铅的平均空穴载流子的有效质量₂ / WSE ₂ vdWH具有最小。这些结果可能为探索基于半导体的vdWH中带准对准在潜在光电应用中的转变提供方向。

更新日期：2020-05-04

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