First principles design and band engineering of type-II As2C3/Sc2CF2 van der Waals heterostructure
Nguyen Xuan Sang, Nguyen Q. Cuong, Le Phuong Long
TL;DR
This paper explores the properties of a 2D As2C3/Sc2CF2 material using computer simulations, showing it could be useful for electronic and optoelectronic devices.
Contribution
The study introduces a novel 2D As2C3/Sc2CF2 van der Waals heterostructure with tunable electronic and optical properties via external electric fields.
Findings
The As2C3/Sc2CF2 heterostructure has a type-II band alignment, which is good for charge separation.
It shows strong mechanical and thermal stability with high optical absorption.
Applying electric fields can switch the band alignment and induce a semiconductor-to-metal transition.
Abstract
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…
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Taxonomy
Topics2D Materials and Applications · Boron and Carbon Nanomaterials Research · Thermal properties of materials