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Updated: Jun 2, 2025
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
The tunable electronic band structure of a AlP3/Cs3Bi2I6Cl3 van der Waals heterostructure induced by an electric
Cheng-Sheng Liao1, Lin Lang1, Qiu-Yi Wang1
1Key Laboratory of Hunan Province on Information Photonics and Freespace Optical Communications, School of Physics and Electronics Science, Hunan Institute of Science and Technology, Yueyang 414006, People's Republic of China. 12021016@hnist.edu.cn.
Abstract:
Constructing van der Waals heterostructures (vdWHs) has emerged as an attractive strategy to combine and enhance the optoelectronic properties of stacked materials. Herein, by means of first-principles calculations, we investigate the geometric and electronic structures of the AlP3/Cs3Bi2I6Cl3 vdWH as well as its tunable band structure via an external electric field. The AlP3/Cs3Bi2I6Cl3 vdWH is structurally and thermodynamically stable due to the low binding energy and the small energy fluctuation at room temperature. Our band structure calculations demonstrate that the AlP3/Cs3Bi2I6Cl3 vdWH possesses an indirect bandgap and a type-I band alignment with the band edges both dominated by an AlP3 layer. Notably, the band alignment of heterostructures can be flexibly tuned between type-I and type-II by employing an external electric field. Besides, an indirect-to-direct bandgap transition can be observed by increasing the intensity of negative electric field. These results reveal the potential of the AlP3/Cs3Bi2I6Cl3 vdWH as a novel candidate material for the experimental designs of multi-functional devices.
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