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Tunable band alignment and optical properties in van der Waals heterostructures based on two-dimensional materials Janus-MoSSe and C3N4

التفاصيل البيبلوغرافية
العنوان: Tunable band alignment and optical properties in van der Waals heterostructures based on two-dimensional materials Janus-MoSSe and C3N4
المؤلفون: Shida Pei, Rufeng Cao, Yan-Hong Zhou, Xiaohong Zheng, Caiyun Wang
المصدر: New Journal of Physics, Vol 26, Iss 4, p 043014 (2024)
بيانات النشر: IOP Publishing, 2024.
سنة النشر: 2024
المجموعة: LCC:Science
LCC:Physics
مصطلحات موضوعية: vdW heterostructure, band alignment, electronic properties, optical properties, first-principle calculations, Science, Physics, QC1-999
الوصف: Van der Waals heterostructures with tunable band alignments are the promising candidates for the fabrication of high-performance multifunctional nano-optoelectronic devices. In this work, we investigate the band alignments and optical properties of two-dimensional MoSSe/C _3 N _4 and C _3 N _4 /MoSSe heterostructures using first-principles methods. The two most stable MoSSe/C _3 N _4 (C _3 N _4 -Se) and C _3 N _4 /MoSSe (C _3 N _4 -S) heterostructures (labeled as A2 and B2, respectively) out of the twelve possible heterostructures are selected for the corresponding properties research. It is found that the A2 exhibits type-I band alignment, making it suitable for light-emitting applications, while the B2 exhibits typical type-II band alignment, which is favorable for carrier separation. Moreover, the band alignment of the two heterostructures can be modulated by the external electric fields, that is, band alignment transition between type-I and type-II. In addition, the main absorption peaks of both heterostructures in their pristine state are located in the visible light region (approximately 2.9 eV), and the peak values of the absorption peaks can be enhanced (weaken) via applying positive (negative) external electric fields. Our findings demonstrate that the C _3 N _4 /C _3 N _4 and C _3 N _4 /MoSSe heterostructures hold significant potential for applications in multifunctional electronic devices including light-emitting, carrier separation, optical modulators, etc.
نوع الوثيقة: article
وصف الملف: electronic resource
اللغة: English
تدمد: 1367-2630
Relation: https://doaj.org/toc/1367-2630
DOI: 10.1088/1367-2630/ad3c65
URL الوصول: https://doaj.org/article/ea61ddd2774943c7973bf0c4cfe0cd51
رقم الأكسشن: edsdoj.61ddd2774943c7973bf0c4cfe0cd51
قاعدة البيانات: Directory of Open Access Journals
الوصف
تدمد:13672630
DOI:10.1088/1367-2630/ad3c65