التفاصيل البيبلوغرافية
| العنوان: |
Density Functional Theory Study of the Electronic and Optical Properties of SnSe2/MoSe2 Heterostructures under Strain and Electric Field: Implications for Optoelectronic Devices. |
| المؤلفون: |
Feng, Yiyu, Bai, Hui, An, Mengya, Wu, Yunkai, Wang, Xu |
| المصدر: |
ACS Applied Nano Materials; 9/8/2023, Vol. 6 Issue 17, p15795-15806, 12p |
| مستخلص: |
The vertical stacking of various two-dimensional (2D) layered materials to create van der Waals heterostructures (vdWHs) has received great attention as a promising material for developing nanoelectronic and optoelectronic devices. This is because such structures can inherit the unique and favorable properties of a single 2D material. In this study, a SnSe2/MoSe2 vdWH model was built for the first time using the first-principles approach, and its electronic and optical properties were systematically investigated. The results reveal that the SnSe2/MoSe2 vdWH exhibits a type-II heterostructure with a 0.167 eV indirect band gap, which facilitates the separation of photogenerated electron–hole pairs. Notably, the electrical characteristics of the SnSe2/MoSe2 vdWH can be easily controlled by applying an external electric field or biaxial strain. Specifically, a positive electric field or tensile strain narrows the band gap, whereas a negative electric field or compressive strain widens the band gap. The energy band alignment shifts from a type-II to a type-I configuration when a negative electric field of E = −0.6 V Å–1 or a compressive strain of 10% is applied. Furthermore, SnSe2/MoSe2 vdWHs exhibit improved optical absorption across the visible to ultraviolet regions compared to the individual monolayers of SnSe2 and MoSe2. Additionally, the absorption can be influenced by external tension and electric fields. Specifically, under significant compressive strains (10%), the ultraviolet absorption peak reaches 33.5%. Interestingly, a red shift occurs with tensile strain or a negative electric field, whereas a blue shift occurs with compressive strain or a positive electric field. The proposed SnSe2/MoSe2 vdWH in this study offers valuable insights into electronic and optoelectronic device development, particularly in the context of photovoltaic devices, where enhanced ultraviolet absorption can lead to improved light-to-electricity conversion efficiency. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
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