First principles design and band engineering of type-II As2C3/Sc2CF2 van der Waals heterostructure

Chúng tôi vui mừng thông báo rằng PGS.TS. Nguyễn Xuân Sáng và các đồng nghiệp đã xuất bản công trình có tựa đề "First principles design and band engineering of type-II As2C3/Sc2CF2 van der Waals heterostructure” trên tạp chí RSC Advances

Tóm tắt:

In this work, we systematically investigate the structural, electronic, mechanical, thermal, and optical properties of a two-dimensional (2D) As₂C₃/Sc₂CF₂ van der Waals (vdW) heterostructure using first-principles calculations. All stacking configurations preserve the semiconducting nature of their constituent monolayers with indirect bandgaps and form a type-II band alignment, favorable for efficient charge separation. The As₂C₃/Sc₂CF₂ heterostructure exhibits excellent mechanical robustness and thermal stability. Optical absorption spectra reveal a significant enhancement across a broad spectral range, with the absorption coefficient reaching up to 3.5 × 10⁵ cm⁻¹. Furthermore, the electronic properties and contact behavior of the heterostructure can be effectively tuned by applying an external electric field. Notably, a semiconductor-to-metal transition is induced under negative electric field, while a reversible switching between type-II and type-I band alignments is achieved under the positive direction. These results underscore the potential of the As₂C₃/Sc₂CF₂ heterostructure as a versatile candidate for future nanoelectronic, optoelectronic, and field-effect device applications.